From 92401161b4baedd6813ad44e576aaeb83982af66 Mon Sep 17 00:00:00 2001 From: Shyue Ping Ong Date: Thu, 17 Mar 2022 14:21:32 -0700 Subject: [PATCH] Update dev docs --- docs/_modules/index.html | 6 +- .../pymatgen/db/alchemy/transmuters.html | 13 +- docs/_modules/pymatgen/db/builders/core.html | 43 ++--- .../db/builders/examples/copy_builder.html | 12 +- .../db/builders/examples/file_builders.html | 13 +- .../builders/examples/maxvalue_builder.html | 6 +- docs/_modules/pymatgen/db/builders/incr.html | 28 +-- .../_modules/pymatgen/db/builders/schema.html | 42 ++--- docs/_modules/pymatgen/db/builders/util.html | 10 +- docs/_modules/pymatgen/db/creator.html | 149 +++++---------- docs/_modules/pymatgen/db/dbconfig.html | 12 +- docs/_modules/pymatgen/db/dbgroup.html | 16 +- docs/_modules/pymatgen/db/query_engine.html | 47 ++--- docs/_modules/pymatgen/db/util.html | 22 +-- docs/_modules/pymatgen/db/vv/diff.html | 56 +++--- docs/_modules/pymatgen/db/vv/report.html | 111 +++++------ docs/_modules/pymatgen/db/vv/util.html | 34 ++-- docs/_modules/pymatgen/db/vv/validate.html | 74 +++----- docs/_sources/pymatgen.rst.txt | 2 + docs/_static/basic.css | 8 +- docs/_static/doctools.js | 7 +- docs/_static/documentation_options.js | 2 +- docs/_static/language_data.js | 2 +- docs/_static/searchtools.js | 15 +- docs/_themes/README.html | 6 +- docs/builders.html | 14 +- docs/change_log.html | 14 +- docs/dbconfig.html | 6 +- docs/doctrees/_themes/README.doctree | Bin 5788 -> 5838 bytes docs/doctrees/builders.doctree | Bin 103227 -> 103288 bytes docs/doctrees/change_log.doctree | Bin 19015 -> 19065 bytes docs/doctrees/dbconfig.doctree | Bin 8204 -> 8254 bytes docs/doctrees/environment.pickle | Bin 350203 -> 346150 bytes docs/doctrees/index.doctree | Bin 40049 -> 40099 bytes docs/doctrees/mgvv.doctree | Bin 102316 -> 102184 bytes docs/doctrees/modules.doctree | Bin 2638 -> 2688 bytes docs/doctrees/pymatgen.db.alchemy.doctree | Bin 13823 -> 13986 bytes docs/doctrees/pymatgen.db.builders.doctree | Bin 280839 -> 292939 bytes .../pymatgen.db.builders.examples.doctree | Bin 56966 -> 57405 bytes docs/doctrees/pymatgen.db.doctree | Bin 280772 -> 288744 bytes docs/doctrees/pymatgen.db.vv.doctree | Bin 339757 -> 356498 bytes docs/doctrees/pymatgen.doctree | Bin 2913 -> 3192 bytes docs/genindex.html | 173 ++++++++--------- docs/index.html | 14 +- docs/mgvv.html | 14 +- docs/modules.html | 6 +- docs/objects.inv | Bin 3737 -> 3743 bytes docs/py-modindex.html | 8 +- docs/pymatgen.db.alchemy.html | 16 +- docs/pymatgen.db.builders.examples.html | 20 +- docs/pymatgen.db.builders.html | 128 ++++++------- docs/pymatgen.db.html | 90 ++++----- docs/pymatgen.db.vv.html | 176 +++++++++--------- docs/pymatgen.html | 18 +- docs/search.html | 11 +- docs/searchindex.js | 2 +- docs_rst/pymatgen.rst | 2 + pymatgen/db/__init__.py | 4 +- setup.py | 2 +- 59 files changed, 641 insertions(+), 813 deletions(-) diff --git a/docs/_modules/index.html b/docs/_modules/index.html index 9d36d9a..8801dfd 100644 --- a/docs/_modules/index.html +++ b/docs/_modules/index.html @@ -5,7 +5,7 @@ - Overview: module code — pymatgen-db 2021.5.28 documentation + Overview: module code — pymatgen-db 2022.3.17 documentation @@ -37,7 +37,7 @@

Navigation

  • modules |
    • -
  • pymatgen-db 2021.5.28 documentation »
    • +
  • pymatgen-db 2022.3.17 documentation »
  • Overview: module code
    • @@ -81,7 +81,7 @@

    All modules for which code is available

    Quick search

    - +
    diff --git a/docs/_modules/pymatgen/db/alchemy/transmuters.html b/docs/_modules/pymatgen/db/alchemy/transmuters.html index 3005faf..171f764 100644 --- a/docs/_modules/pymatgen/db/alchemy/transmuters.html +++ b/docs/_modules/pymatgen/db/alchemy/transmuters.html @@ -5,7 +5,7 @@ - pymatgen.db.alchemy.transmuters — pymatgen-db 2021.5.28 documentation + pymatgen.db.alchemy.transmuters — pymatgen-db 2022.3.17 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • pymatgen-db 2021.5.28 documentation »
    • +
  • pymatgen-db 2022.3.17 documentation »
  • Module code »
  • pymatgen.db.alchemy.transmuters
    • @@ -76,9 +76,7 @@

    Source code for pymatgen.db.alchemy.transmuters

    < from a database. """ - def __init__( - self, queryengine, criteria, transformations, extend_collection=0, ncores=None - ): + def __init__(self, queryengine, criteria, transformations, extend_collection=0, ncores=None): """Constructor. Args: @@ -117,8 +115,7 @@

    Source code for pymatgen.db.alchemy.transmuters

    < ] transformed_structures = [ - TransformedStructure(entry.structure, [], history=get_history(entry)) - for entry in entries + TransformedStructure(entry.structure, [], history=get_history(entry)) for entry in entries ] StandardTransmuter.__init__( self, @@ -145,7 +142,7 @@

    Source code for pymatgen.db.alchemy.transmuters

    <

    Quick search

    - +
    diff --git a/docs/_modules/pymatgen/db/builders/core.html b/docs/_modules/pymatgen/db/builders/core.html index 88c7d7e..3ac73f1 100644 --- a/docs/_modules/pymatgen/db/builders/core.html +++ b/docs/_modules/pymatgen/db/builders/core.html @@ -5,7 +5,7 @@ - pymatgen.db.builders.core — pymatgen-db 2021.5.28 documentation + pymatgen.db.builders.core — pymatgen-db 2022.3.17 documentation @@ -37,7 +37,7 @@

    Navigation

  • modules |
    • -
  • pymatgen-db 2021.5.28 documentation »
    • +
  • pymatgen-db 2022.3.17 documentation »
  • Module code »
  • pymatgen.db.builders.core
    • @@ -82,7 +82,7 @@

    Source code for pymatgen.db.builders.core

     
 
    [docs]class BuildError(Exception):
     def __init__(self, who, why):
-        errmsg = "Builder {} failed: {}".format(who, why)
+        errmsg = f"Builder {who} failed: {why}"
         Exception.__init__(self, errmsg)
    
 
 
@@ -120,7 +120,7 @@ 
    Source code for pymatgen.db.builders.core
                 _, name, desc = line.split(":", 2)
             name = name[5:].strip()  # skip 'type '
             if not name in params:
-                raise ValueError("'type' without 'param' for {}".format(name))
+                raise ValueError(f"'type' without 'param' for {name}")
             params[name]["type"] = desc.strip()
         elif line.startswith(":return"):
             _1, _2, desc = line.split(":", 2)
@@ -175,16 +175,14 @@ 
    Source code for pymatgen.db.builders.core
             """
         if not self.MIN_VER <= version <= self.MAX_VER:
             raise ValueError(
-                "Bad version ({v:d}) not in range {v0} .. {v1} ".format(
-                    v=version, v0=self.MIN_VER, v1=self.MAX_VER
-                )
+                f"Bad version ({version:d}) not in range {self.MIN_VER} .. {self.MAX_VER} "
             )
         self._names, self._coll = {}, {}
         if version == 1:
             for name in self.known_collections:
-                full_name = "{}.{}".format(prefix, name) if prefix else name
+                full_name = f"{prefix}.{name}" if prefix else name
                 if name == "tasks" and task_suffix is not None:
-                    full_name = "{}.{}".format(full_name, task_suffix)
+                    full_name = f"{full_name}.{task_suffix}"
                 self._names[name] = full_name
                 self._coll[full_name] = None
         if db is None:
@@ -286,14 +284,12 @@ 
    Source code for pymatgen.db.builders.core
             :type fail_fn: function(str)
         """
         for collection, doc in self.examples():
-            _log.debug("validating example in collection {}".format(collection))
+            _log.debug(f"validating example in collection {collection}")
             sch = schema.get_schema(collection)  # with more err. checking
             result = sch.validate(doc)
-            _log.debug(
-                "validation result: {}".format("OK" if result is None else result)
-            )
+            _log.debug("validation result: {}".format("OK" if result is None else result))
             if result is not None:
-                fail_fn("Failed to validate sample document: {}".format(result))
    
+                fail_fn(f"Failed to validate sample document: {result}")
    [docs]class Builder(metaclass=ABCMeta): @@ -445,10 +441,7 @@

    Source code for pymatgen.db.builders.core

             elif isinstance(config, dict):
             conn = dbutil.get_database(settings=config)
         else:
-            raise ValueError(
-                "Configuration, '{}',  must be a path to "
-                "a configuration file or dict".format(config)
-            )
+            raise ValueError("Configuration, '{}',  must be a path to " "a configuration file or dict".format(config))
         return conn
    # ----------------------------- @@ -459,7 +452,7 @@

    Source code for pymatgen.db.builders.core

             :return: Number of items processed
         :rtype: int
         """
-        _log.debug("_build, chunk_size={:d}".format(chunk_size))
+        _log.debug(f"_build, chunk_size={chunk_size:d}")
         n, i = 0, 0
         for i, item in enumerate(items):
             if i == 0:
@@ -496,7 +489,7 @@ 
    Source code for pymatgen.db.builders.core
                 processes[i].join()
             code = processes[i].exitcode
             self._status.success(i) if 0 == code else self._status.fail(i)
-        _log.debug("run.parallel.multiprocess.end states={}".format(self._status))
+        _log.debug(f"run.parallel.multiprocess.end states={self._status}")
 
     def _run(self, index):
         """Run method for one thread or process
@@ -513,7 +506,7 @@ 
    Source code for pymatgen.db.builders.core
                 except Queue.Empty:
                 break
             except Exception as err:
-                _log.error("In _run(): {}".format(err))
+                _log.error(f"In _run(): {err}")
                 if _log.isEnabledFor(logging.DEBUG):
                     _log.error(traceback.format_exc())
                 self._status.fail(index)
@@ -595,16 +588,12 @@ 
    Source code for pymatgen.db.builders.core
         """
     sep = "\n" + " " * depth * indent
     return "".join(
-        (
             "{}: {}{}".format(
                 k,
-                alphadump(d[k], depth=depth + 1)
-                if isinstance(d[k], dict)
-                else str(d[k]),
+                alphadump(d[k], depth=depth + 1) if isinstance(d[k], dict) else str(d[k]),
                 sep,
             )
             for k in sorted(d.keys())
-        )
     )
    
 
    
 
@@ -624,7 +613,7 @@ 
    Source code for pymatgen.db.builders.core
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/examples/copy_builder.html b/docs/_modules/pymatgen/db/builders/examples/copy_builder.html
index 97b794e..eb7dadb 100644
--- a/docs/_modules/pymatgen/db/builders/examples/copy_builder.html
+++ b/docs/_modules/pymatgen/db/builders/examples/copy_builder.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.examples.copy_builder — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.examples.copy_builder — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.examples.copy_builder
    •  
       
@@ -91,11 +91,7 @@ 
    Source code for pymatgen.db.builders.examples.copy_builder
    if not crit:  # reduce any False-y crit value to None
             crit = None
         cur = source.query(criteria=crit)
-        _log.info(
-            "source.collection={} crit={} source_records={:d}".format(
-                source.collection, crit, len(cur)
-            )
-        )
+        _log.info(f"source.collection={source.collection} crit={crit} source_records={len(cur):d}")
         return cur
    
 
 
    [docs]    def process_item(self, item):
@@ -119,7 +115,7 @@ 
    Source code for pymatgen.db.builders.examples.copy_builder
    Quick search
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/examples/file_builders.html b/docs/_modules/pymatgen/db/builders/examples/file_builders.html
index 49ab0e5..3f393c4 100644
--- a/docs/_modules/pymatgen/db/builders/examples/file_builders.html
+++ b/docs/_modules/pymatgen/db/builders/examples/file_builders.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.examples.file_builders — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.examples.file_builders — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.examples.file_builders
    •  
       
@@ -73,10 +73,9 @@ 
    Source code for pymatgen.db.builders.examples.file_builders
    return {"input_file": {"type": "str", "desc": "Input file path"}}
    
 
 
    [docs]    def get_items(self, input_file=None):
-        with open(input_file, "r") as f:
+        with open(input_file) as f:
             # print("Reading from {}".format(f.name))
-            for line in f:
-                yield line
    
+            yield from f
    
 
 
    [docs]    def process_item(self, item):
         self.num_chars += len(item)
@@ -85,7 +84,7 @@ 
    Source code for pymatgen.db.builders.examples.file_builders
    #    self.num_lines, self.num_chars))
 
 
    [docs]    def finalize(self, errors):
-        print("{:d} lines, {:d} characters".format(self.num_lines, self.num_chars))
+        print(f"{self.num_lines:d} lines, {self.num_chars:d} characters")
         return True
    
 
    
 
@@ -105,7 +104,7 @@ 
    Source code for pymatgen.db.builders.examples.file_builders
    Quick search
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/examples/maxvalue_builder.html b/docs/_modules/pymatgen/db/builders/examples/maxvalue_builder.html
index 353762b..6ace071 100644
--- a/docs/_modules/pymatgen/db/builders/examples/maxvalue_builder.html
+++ b/docs/_modules/pymatgen/db/builders/examples/maxvalue_builder.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.examples.maxvalue_builder — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.examples.maxvalue_builder — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.examples.maxvalue_builder
    •  
       
@@ -126,7 +126,7 @@ 
    Source code for pymatgen.db.builders.examples.maxvalue_builder
    Quick search
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/incr.html b/docs/_modules/pymatgen/db/builders/incr.html
index 3c6e974..f064371 100644
--- a/docs/_modules/pymatgen/db/builders/incr.html
+++ b/docs/_modules/pymatgen/db/builders/incr.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.incr — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.incr — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.incr
    •  
       
@@ -187,9 +187,7 @@ 
    Source code for pymatgen.db.builders.incr
             """
         self._collection_name = value
         self._mongo_coll = self.db[value]
-        self.collection = TrackedCollection(
-            self._mongo_coll, operation=self._t_op, field=self._t_field
-        )
+        self.collection = TrackedCollection(self._mongo_coll, operation=self._t_op, field=self._t_field)
 
 
    [docs]    def set_mark(self):
         """See :meth:`TrackingInterface.set_mark`"""
@@ -230,7 +228,7 @@ 
    Source code for pymatgen.db.builders.incr
                 return getattr(self._coll, item)
 
     def __str__(self):
-        return "Tracked collection ({})".format(self._coll)
+        return f"Tracked collection ({self._coll})"
 
 
    [docs]    def tracked_find(self, *args, **kwargs):
         """Replacement for regular ``find()``."""
@@ -250,11 +248,7 @@ 
    Source code for pymatgen.db.builders.incr
             # update filter with tracker query
         filt.update(self._mark.query)
         # delegate to "real" find()
-        _log.info(
-            "tracked_find.end, call: {}.find(args={} kwargs={})".format(
-                self._coll.name, args, kwargs
-            )
-        )
+        _log.info(f"tracked_find.end, call: {self._coll.name}.find(args={args} kwargs={kwargs})")
         return self._coll_find(*args, **kwargs)
    
 
 
    [docs]    def set_mark(self):
@@ -318,11 +312,7 @@ 
    Source code for pymatgen.db.builders.incr
             if rec is None:
             self._pos = self._empty_pos()
         elif not self._fld in rec:
-            _log.error(
-                "Tracking field not found. field={} collection={}".format(
-                    self._fld, self._c.name
-                )
-            )
+            _log.error(f"Tracking field not found. field={self._fld} collection={self._c.name}")
             _log.warn("Continuing without tracking")
             self._pos = self._empty_pos()
         else:
@@ -435,10 +425,10 @@ 
    Source code for pymatgen.db.builders.incr
                 # Make a 'filter' to find/update existing record, which uses
             # the field name and operation (but not the position).
             filt = {k: obj[k] for k in (mark.FLD_FLD, mark.FLD_OP)}
-            _log.debug("save: upsert-spec={} upsert-obj={}".format(filt, obj))
+            _log.debug(f"save: upsert-spec={filt} upsert-obj={obj}")
             self._track.update(filt, obj, upsert=True)
         except pymongo.errors.PyMongoError as err:
-            raise DBError("{}".format(err))
    
+            raise DBError(f"{err}")
    
 
 
    [docs]    def retrieve(self, operation, field=None):
         """Retrieve a position in this collection.
@@ -490,7 +480,7 @@ 
    Source code for pymatgen.db.builders.incr
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/schema.html b/docs/_modules/pymatgen/db/builders/schema.html
index 3751938..20542c9 100644
--- a/docs/_modules/pymatgen/db/builders/schema.html
+++ b/docs/_modules/pymatgen/db/builders/schema.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.schema — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.schema — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.schema
    •  
       
@@ -77,7 +77,7 @@ 
    Source code for pymatgen.db.builders.schema
     
 # Regex for values
 # Note that the special prefix/suffix is optional
-VALUE_RE = re.compile("(?:{spec})?([a-zA-Z]+)(?:{spec})?\s*(.*)".format(spec=SPECIAL))
+VALUE_RE = re.compile(r"(?:{spec})?([a-zA-Z]+)(?:{spec})?\s*(.*)".format(spec=SPECIAL))
 
 # Global obj with all collected schemas
 schemata = {}
@@ -91,7 +91,7 @@ 
    Source code for pymatgen.db.builders.schema
     
 
    [docs]class SchemaTypeError(SchemaError):
     def __init__(self, typename):
-        SchemaError.__init__(self, "bad type ({})".format(typename))
    
+        SchemaError.__init__(self, f"bad type ({typename})")
    
 
 
 
    [docs]class SchemaPathError(SchemaError):
@@ -119,11 +119,11 @@ 
    Source code for pymatgen.db.builders.schema
             raise SchemaPathError()
     filepat = "*." + ext if ext else "*"
     for f in glob.glob(os.path.join(path, filepat)):
-        with open(f, "r") as fp:
+        with open(f) as fp:
             try:
                 schema = json.load(fp)
             except ValueError:
-                raise SchemaParseError("error parsing '{}'".format(f))
+                raise SchemaParseError(f"error parsing '{f}'")
         name = os.path.splitext(os.path.basename(f))[0]
         schemata[name] = Schema(schema)
    
 
@@ -148,7 +148,7 @@ 
    Source code for pymatgen.db.builders.schema
         :raise: IOError if file cannot be opened or read, ValueError if
             file is not valid JSON or JSON is not a valid schema.
     """
-    fp = open(file_or_fp, "r") if isinstance(file_or_fp, str) else file_or_fp
+    fp = open(file_or_fp) if isinstance(file_or_fp, str) else file_or_fp
     obj = json.load(fp)
     schema = Schema(obj)
     return schema
    
@@ -203,9 +203,7 @@ 
    Source code for pymatgen.db.builders.schema
     
    [docs]    def validate(self, doc, path="(root)"):
         t = self._whatis(doc)
         if t != self._type:
-            return self._vresult(
-                path, "type mismatch: {} != {}", self._typestr(t), self
-            )
+            return self._vresult(path, "type mismatch: {} != {}", self._typestr(t), self)
         if t == self.IS_LIST:
             if len(doc) == 0:
                 return None
@@ -213,13 +211,9 @@ 
    Source code for pymatgen.db.builders.schema
             elif t == self.IS_DICT:
             # fail if document is missing any required keys
             dkeys = set(doc.keys())
-            skeys = set(
-                filter(lambda k: not self._schema[k].is_optional, self._schema.keys())
-            )
+            skeys = set(filter(lambda k: not self._schema[k].is_optional, self._schema.keys()))
             if skeys - dkeys:
-                return self._vresult(
-                    path, "missing keys: ({})".format(", ".join(skeys - dkeys))
-                )
+                return self._vresult(path, "missing keys: ({})".format(", ".join(skeys - dkeys)))
             # check each item in document
             for k, v in doc.items():
                 if k in self._schema:
@@ -231,9 +225,7 @@ 
    Source code for pymatgen.db.builders.schema
                         # return self._vresult(path, "missing key: {}", k)
         else:
             if not self._schema.check(doc):
-                return self._vresult(
-                    path, "bad value '{}' for type {}", doc, self._schema
-                )
    
+                return self._vresult(path, "bad value '{}' for type {}", doc, self._schema)
    
 
 
    [docs]    def json_schema(self, **add_keys):
         """Convert our compact schema representation to the standard, but more verbose,
@@ -287,7 +279,7 @@ 
    Source code for pymatgen.db.builders.schema
             meta_info = ""
         if self.meta and "desc" in self.meta:
             meta_info = '="{}"'.format(self.meta["desc"])
-        return "{}{}: ".format(path, meta_info) + fmt.format(*args)
+        return f"{path}{meta_info}: " + fmt.format(*args)
 
     def _parse(self, value):
         t = self._type = self._whatis(value)
@@ -317,9 +309,7 @@ 
    Source code for pymatgen.db.builders.schema
                     optional = True
             vinfo = VALUE_RE.match(value)
             if not vinfo:
-                raise ValueError(
-                    "bad type format, must be __<type>__ got {}".format(value)
-                )
+                raise ValueError(f"bad type format, must be __<type>__ got {value}")
             dtype, meta = vinfo.groups()
             return Scalar(dtype, optional=optional, meta=meta)
 
@@ -337,7 +327,7 @@ 
    Source code for pymatgen.db.builders.schema
             return self._typestr(self._type)
 
     def __repr__(self):
-        return "document::{}".format(self)
    
+        return f"document::{self}"
    
 
 
 def _is_datetime(d):
@@ -388,7 +378,7 @@ 
    Source code for pymatgen.db.builders.schema
             return self._type
 
     def __repr__(self):
-        return "scalar::{}".format(self)
    
+        return f"scalar::{self}"
    
 
    
 
             
    
@@ -407,7 +397,7 @@ 
    Source code for pymatgen.db.builders.schema
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/builders/util.html b/docs/_modules/pymatgen/db/builders/util.html
index d6d1a61..2e73cd9 100644
--- a/docs/_modules/pymatgen/db/builders/util.html
+++ b/docs/_modules/pymatgen/db/builders/util.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.builders.util — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.util — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.builders.util
    •  
       
@@ -111,8 +111,8 @@ 
    Source code for pymatgen.db.builders.util
         :raise: IOError, if file is not found or not accessible
     """
     d = get_schema_dir(db_version=db_version)
-    schemafile = "{}.{}.json".format(db, collection)
-    f = open(os.path.join(d, schemafile), "r")
+    schemafile = f"{db}.{collection}.json"
+    f = open(os.path.join(d, schemafile))
     return f
    
 
 
@@ -144,7 +144,7 @@ 
    Source code for pymatgen.db.builders.util
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/creator.html b/docs/_modules/pymatgen/db/creator.html
index 6449ab2..8fa0410 100644
--- a/docs/_modules/pymatgen/db/creator.html
+++ b/docs/_modules/pymatgen/db/creator.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.creator — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.creator — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.creator
    •  
       
@@ -225,7 +225,7 @@ 
    Source code for pymatgen.db.creator
                 db = conn[self.database]
             if self.user:
                 db.authenticate(self.user, self.password)
-            if db.counter.find({"_id": "taskid"}).count() == 0:
+            if db.counter.count_documents({"_id": "taskid"}) == 0:
                 db.counter.insert_one({"_id": "taskid", "c": 1})
 
 
    [docs]    def assimilate(self, path):
@@ -252,7 +252,7 @@ 
    Source code for pymatgen.db.creator
     
    [docs]    def calculate_stability(self, d):
         m = MPRester(self.mapi_key)
         functional = d["pseudo_potential"]["functional"]
-        syms = ["{} {}".format(functional, l) for l in d["pseudo_potential"]["labels"]]
+        syms = [f"{functional} {l}" for l in d["pseudo_potential"]["labels"]]
         entry = ComputedEntry(
             Composition(d["unit_cell_formula"]),
             d["output"]["final_energy"],
@@ -266,7 +266,7 @@ 
    Source code for pymatgen.db.creator
             """
         Get the entire task doc for a path, including any post-processing.
         """
-        logger.info("Getting task doc for base dir :{}".format(path))
+        logger.info(f"Getting task doc for base dir :{path}")
         files = os.listdir(path)
         vasprun_files = OrderedDict()
         if "STOPCAR" in files:
@@ -279,7 +279,7 @@ 
    Source code for pymatgen.db.creator
                             vasprun_files[r] = os.path.join(r, f)
             else:  # try extension schema
                 for f in files:
-                    if fnmatch(f, "vasprun.xml.{}*".format(r)):
+                    if fnmatch(f, f"vasprun.xml.{r}*"):
                         vasprun_files[r] = f
         if len(vasprun_files) == 0:
             for f in files:  # get any vasprun from the folder
@@ -291,9 +291,7 @@ 
    Source code for pymatgen.db.creator
                 if not d:
                 d = self.process_killed_run(path)
             self.post_process(path, d)
-        elif (
-            not (path.endswith("relax1") or path.endswith("relax2"))
-        ) and contains_vasp_input(path):
+        elif (not (path.endswith("relax1") or path.endswith("relax2"))) and contains_vasp_input(path):
             # If not Materials Project style, process as a killed run.
             logger.warning(path + " contains killed run")
             d = self.process_killed_run(path)
@@ -324,9 +322,7 @@ 
    Source code for pymatgen.db.creator
                             if "dos" in calc:
                             dos = json.dumps(calc["dos"], cls=MontyEncoder)
                             if self.compress_dos:
-                                dos = zlib.compress(
-                                    dos.encode("utf-8"), self.compress_dos
-                                )
+                                dos = zlib.compress(dos.encode("utf-8"), self.compress_dos)
                                 calc["dos_compression"] = "zlib"
                             fs = gridfs.GridFS(db, "dos_fs")
                             dosid = fs.put(dos)
@@ -336,22 +332,12 @@ 
    Source code for pymatgen.db.creator
                     d["last_updated"] = datetime.datetime.today()
                 if result is None:
                     if ("task_id" not in d) or (not d["task_id"]):
-                        result = db.counter.find_one_and_update(
-                            filter={"_id": "taskid"}, update={"$inc": {"c": 1}}
-                        )
+                        result = db.counter.find_one_and_update(filter={"_id": "taskid"}, update={"$inc": {"c": 1}})
                         d["task_id"] = result["c"]
-                    logger.info(
-                        "Inserting {} with taskid = {}".format(
-                            d["dir_name"], d["task_id"]
-                        )
-                    )
+                    logger.info("Inserting {} with taskid = {}".format(d["dir_name"], d["task_id"]))
                 elif self.update_duplicates:
                     d["task_id"] = result["task_id"]
-                    logger.info(
-                        "Updating {} with taskid = {}".format(
-                            d["dir_name"], d["task_id"]
-                        )
-                    )
+                    logger.info("Updating {} with taskid = {}".format(d["dir_name"], d["task_id"]))
 
                 coll.update_one({"dir_name": d["dir_name"]}, {"$set": d}, upsert=True)
                 return d["task_id"]
@@ -359,11 +345,7 @@ 
    Source code for pymatgen.db.creator
                     logger.info("Skipping duplicate {}".format(d["dir_name"]))
         else:
             d["task_id"] = 0
-            logger.info(
-                "Simulated insert into database for {} with task_id {}".format(
-                    d["dir_name"], d["task_id"]
-                )
-            )
+            logger.info("Simulated insert into database for {} with task_id {}".format(d["dir_name"], d["task_id"]))
             return d
 
 
    [docs]    def post_process(self, dir_name, d):
@@ -378,7 +360,7 @@ 
    Source code for pymatgen.db.creator
                 d:
                 Current doc generated.
         """
-        logger.info("Post-processing dir:{}".format(dir_name))
+        logger.info(f"Post-processing dir:{dir_name}")
 
         fullpath = os.path.abspath(dir_name)
 
@@ -393,7 +375,7 @@ 
    Source code for pymatgen.db.creator
                 with zopen(filenames[0], "rt") as f:
                 transformations = json.load(f)
                 try:
-                    m = re.match("(\d+)-ICSD", transformations["history"][0]["source"])
+                    m = re.match(r"(\d+)-ICSD", transformations["history"][0]["source"])
                     if m:
                         d["icsd_id"] = int(m.group(1))
                 except Exception as ex:
@@ -438,7 +420,7 @@ 
    Source code for pymatgen.db.creator
                     d["calculations"][i]["output"]["outcar"] = outcar.as_dict()
                 run_stats[taskname] = outcar.run_stats
         except:
-            logger.error("Bad OUTCAR for {}.".format(fullpath))
+            logger.error(f"Bad OUTCAR for {fullpath}.")
 
         try:
             overall_run_stats = {}
@@ -448,10 +430,10 @@ 
    Source code for pymatgen.db.creator
                     "System time (sec)",
                 "Elapsed time (sec)",
             ]:
-                overall_run_stats[key] = sum([v[key] for v in run_stats.values()])
+                overall_run_stats[key] = sum(v[key] for v in run_stats.values())
             run_stats["overall"] = overall_run_stats
         except:
-            logger.error("Bad run stats for {}.".format(fullpath))
+            logger.error(f"Bad run stats for {fullpath}.")
 
         d["run_stats"] = run_stats
 
@@ -495,17 +477,13 @@ 
    Source code for pymatgen.db.creator
                             d["run_type"] = "GGA"
                 except Exception as ex:
                     print(str(ex))
-                    logger.error(
-                        "Unable to parse INCAR for killed run {}.".format(dir_name)
-                    )
+                    logger.error(f"Unable to parse INCAR for killed run {dir_name}.")
             elif fnmatch(f, "KPOINTS*"):
                 try:
                     kpoints = Kpoints.from_file(filename)
                     d["kpoints"] = kpoints.as_dict()
                 except:
-                    logger.error(
-                        "Unable to parse KPOINTS for killed run {}.".format(dir_name)
-                    )
+                    logger.error(f"Unable to parse KPOINTS for killed run {dir_name}.")
             elif fnmatch(f, "POSCAR*"):
                 try:
                     s = Poscar.from_file(filename).structure
@@ -525,9 +503,7 @@ 
    Source code for pymatgen.db.creator
                         )
                     d["poscar"] = s.as_dict()
                 except:
-                    logger.error(
-                        "Unable to parse POSCAR for killed run {}.".format(dir_name)
-                    )
+                    logger.error(f"Unable to parse POSCAR for killed run {dir_name}.")
             elif fnmatch(f, "POTCAR*"):
                 try:
                     potcar = Potcar.from_file(filename)
@@ -537,27 +513,18 @@ 
    Source code for pymatgen.db.creator
                             "labels": potcar.symbols,
                     }
                 except:
-                    logger.error(
-                        "Unable to parse POTCAR for killed run in {}.".format(dir_name)
-                    )
+                    logger.error(f"Unable to parse POTCAR for killed run in {dir_name}.")
             elif fnmatch(f, "OSZICAR"):
                 try:
                     d["oszicar"]["root"] = Oszicar(os.path.join(dir_name, f)).as_dict()
                 except:
-                    logger.error(
-                        "Unable to parse OSZICAR for killed run in {}.".format(dir_name)
-                    )
-            elif re.match("relax\d", f):
+                    logger.error(f"Unable to parse OSZICAR for killed run in {dir_name}.")
+            elif re.match(r"relax\d", f):
                 if os.path.exists(os.path.join(dir_name, f, "OSZICAR")):
                     try:
-                        d["oszicar"][f] = Oszicar(
-                            os.path.join(dir_name, f, "OSZICAR")
-                        ).as_dict()
+                        d["oszicar"][f] = Oszicar(os.path.join(dir_name, f, "OSZICAR")).as_dict()
                     except:
-                        logger.error(
-                            "Unable to parse OSZICAR for killed "
-                            "run in {}.".format(dir_name)
-                        )
+                        logger.error("Unable to parse OSZICAR for killed " "run in {}.".format(dir_name))
         return d
    
 
 
    [docs]    def process_vasprun(self, dir_name, taskname, filename):
@@ -565,27 +532,21 @@ 
    Source code for pymatgen.db.creator
             Process a vasprun.xml file.
         """
         vasprun_file = os.path.join(dir_name, filename)
-        if self.parse_projected_eigen and (
-            self.parse_projected_eigen != "final" or taskname == self.runs[-1]
-        ):
+        if self.parse_projected_eigen and (self.parse_projected_eigen != "final" or taskname == self.runs[-1]):
             parse_projected_eigen = True
         else:
             parse_projected_eigen = False
         r = Vasprun(vasprun_file, parse_projected_eigen=parse_projected_eigen)
         d = r.as_dict()
         d["dir_name"] = os.path.abspath(dir_name)
-        d["completed_at"] = str(
-            datetime.datetime.fromtimestamp(os.path.getmtime(vasprun_file))
-        )
+        d["completed_at"] = str(datetime.datetime.fromtimestamp(os.path.getmtime(vasprun_file)))
         d["cif"] = str(CifWriter(r.final_structure))
         d["density"] = r.final_structure.density
         if self.parse_dos and (self.parse_dos != "final" or taskname == self.runs[-1]):
             try:
                 d["dos"] = r.complete_dos.as_dict()
             except Exception:
-                logger.warning(
-                    "No valid dos data exist in {}.\n Skipping dos".format(dir_name)
-                )
+                logger.warning(f"No valid dos data exist in {dir_name}.\n Skipping dos")
         if taskname == "relax1" or taskname == "relax2":
             d["task"] = {"type": "aflow", "name": taskname}
         else:
@@ -607,8 +568,7 @@ 
    Source code for pymatgen.db.creator
                 d["dir_name"] = fullpath
             d["schema_version"] = VaspToDbTaskDrone.__version__
             d["calculations"] = [
-                self.process_vasprun(dir_name, taskname, filename)
-                for taskname, filename in vasprun_files.items()
+                self.process_vasprun(dir_name, taskname, filename) for taskname, filename in vasprun_files.items()
             ]
             d1 = d["calculations"][0]
             d2 = d["calculations"][-1]
@@ -642,9 +602,7 @@ 
    Source code for pymatgen.db.creator
                     "xc_override": xc,
             }
             vals = sorted(d2["reduced_cell_formula"].values())
-            d["anonymous_formula"] = {
-                string.ascii_uppercase[i]: float(vals[i]) for i in range(len(vals))
-            }
+            d["anonymous_formula"] = {string.ascii_uppercase[i]: float(vals[i]) for i in range(len(vals))}
             d["output"] = {
                 "crystal": d2["output"]["crystal"],
                 "final_energy": d2["output"]["final_energy"],
@@ -659,13 +617,8 @@ 
    Source code for pymatgen.db.creator
                     "pot_type": pot_type.lower(),
                 "labels": d2["input"]["potcar"],
             }
-            if (
-                len(d["calculations"]) == len(self.runs)
-                or list(vasprun_files.keys())[0] != "relax1"
-            ):
-                d["state"] = (
-                    "successful" if d2["has_vasp_completed"] else "unsuccessful"
-                )
+            if len(d["calculations"]) == len(self.runs) or list(vasprun_files.keys())[0] != "relax1":
+                d["state"] = "successful" if d2["has_vasp_completed"] else "unsuccessful"
             else:
                 d["state"] = "stopped"
             d["analysis"] = get_basic_analysis_and_error_checks(d)
@@ -686,9 +639,7 @@ 
    Source code for pymatgen.db.creator
                 import traceback
 
             print(traceback.format_exc())
-            logger.error(
-                "Error in " + os.path.abspath(dir_name) + ".\n" + traceback.format_exc()
-            )
+            logger.error("Error in " + os.path.abspath(dir_name) + ".\n" + traceback.format_exc())
 
             return None
    
 
@@ -744,9 +695,7 @@ 
    Source code for pymatgen.db.creator
             return output
    
 
 
-
    [docs]def get_basic_analysis_and_error_checks(
-    d, max_force_threshold=0.5, volume_change_threshold=0.2
-):
+
    [docs]def get_basic_analysis_and_error_checks(d, max_force_threshold=0.5, volume_change_threshold=0.2):
 
     initial_vol = d["input"]["crystal"]["lattice"]["volume"]
     final_vol = d["output"]["crystal"]["lattice"]["volume"]
@@ -763,34 +712,24 @@ 
    Source code for pymatgen.db.creator
         error_msgs = []
 
     if abs(percent_delta_vol) > volume_change_threshold:
-        warning_msgs.append("Volume change > {}%".format(volume_change_threshold * 100))
+        warning_msgs.append(f"Volume change > {volume_change_threshold * 100}%")
 
     bv_struct = Structure.from_dict(d["output"]["crystal"])
     try:
         bva = BVAnalyzer()
         bv_struct = bva.get_oxi_state_decorated_structure(bv_struct)
     except ValueError as e:
-        logger.error("Valence cannot be determined due to {e}.".format(e=e))
+        logger.error(f"Valence cannot be determined due to {e}.")
     except Exception as ex:
-        logger.error("BVAnalyzer error {e}.".format(e=str(ex)))
+        logger.error(f"BVAnalyzer error {str(ex)}.")
 
     max_force = None
-    if (
-        d["state"] == "successful"
-        and d["calculations"][0]["input"]["parameters"].get("NSW", 0) > 0
-    ):
+    if d["state"] == "successful" and d["calculations"][0]["input"]["parameters"].get("NSW", 0) > 0:
         # handle the max force and max force error
-        max_force = max(
-            [
-                np.linalg.norm(a)
-                for a in d["calculations"][-1]["output"]["ionic_steps"][-1]["forces"]
-            ]
-        )
+        max_force = max(np.linalg.norm(a) for a in d["calculations"][-1]["output"]["ionic_steps"][-1]["forces"])
 
         if max_force > max_force_threshold:
-            error_msgs.append(
-                "Final max force exceeds {} eV".format(max_force_threshold)
-            )
+            error_msgs.append(f"Final max force exceeds {max_force_threshold} eV")
             d["state"] = "error"
 
         s = Structure.from_dict(d["output"]["crystal"])
@@ -826,9 +765,7 @@ 
    Source code for pymatgen.db.creator
             KPOINTS and POTCAR).
     """
     for f in ["INCAR", "POSCAR", "POTCAR", "KPOINTS"]:
-        if not os.path.exists(os.path.join(dir_name, f)) and not os.path.exists(
-            os.path.join(dir_name, f + ".orig")
-        ):
+        if not os.path.exists(os.path.join(dir_name, f)) and not os.path.exists(os.path.join(dir_name, f + ".orig")):
             return False
     return True
    
 
@@ -876,7 +813,7 @@ 
    Source code for pymatgen.db.creator
             hostname = socket.gethostbyaddr(socket.gethostname())[0]
     except:
         hostname = socket.gethostname()
-    return "{}:{}".format(hostname, fullpath)
    
+    return f"{hostname}:{fullpath}"
    
 
    
 
             
    
@@ -895,7 +832,7 @@ 
    Source code for pymatgen.db.creator
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/dbconfig.html b/docs/_modules/pymatgen/db/dbconfig.html
index 4ab8fd5..99b5021 100644
--- a/docs/_modules/pymatgen/db/dbconfig.html
+++ b/docs/_modules/pymatgen/db/dbconfig.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.dbconfig — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.dbconfig — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.dbconfig
    •  
       
@@ -67,7 +67,7 @@ 
    Source code for pymatgen.db.dbconfig
     __date__ = "4/25/14"
 
 import os
-import yaml
+import ruamel.yaml as yaml
 
 # Constants for keys
 HOST_KEY = "host"
@@ -81,7 +81,7 @@ 
    Source code for pymatgen.db.dbconfig
     
 
    [docs]class ConfigurationFileError(Exception):
     def __init__(self, filename, err):
-        msg = "reading '{}': {}".format(filename, err)
+        msg = f"reading '{filename}': {err}"
         Exception.__init__(self, msg)
    
 
 
@@ -193,7 +193,7 @@ 
    Source code for pymatgen.db.dbconfig
         """
     settings = yaml.safe_load(_as_file(infile))
     if not hasattr(settings, "keys"):
-        raise ValueError("Settings not found in {}".format(infile))
+        raise ValueError(f"Settings not found in {infile}")
 
     # Processing of namespaced parameters in .pmgrc.yaml.
     processed_settings = {}
@@ -280,7 +280,7 @@ 
    Source code for pymatgen.db.dbconfig
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/dbgroup.html b/docs/_modules/pymatgen/db/dbgroup.html
index 10493a0..28ba9d1 100644
--- a/docs/_modules/pymatgen/db/dbgroup.html
+++ b/docs/_modules/pymatgen/db/dbgroup.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.dbgroup — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.dbgroup — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.dbgroup
    •  
       
@@ -111,9 +111,9 @@ 
    Source code for pymatgen.db.dbgroup
                 cfg = dbconfig.DBConfig(config_file=config)
             cs = cfg.settings
             if dbconfig.DB_KEY not in cs:
-                raise ValueError("No database in '{}'".format(config))
+                raise ValueError(f"No database in '{config}'")
             if dbconfig.COLL_KEY in cs:
-                name = "{}.{}".format(cs[dbconfig.DB_KEY], cs[dbconfig.COLL_KEY])
+                name = f"{cs[dbconfig.DB_KEY]}.{cs[dbconfig.COLL_KEY]}"
             else:
                 name = cs[dbconfig.DB_KEY]
             self.add(name, cfg)
@@ -223,11 +223,7 @@ 
    Source code for pymatgen.db.dbgroup
                 for k, v in self._d.re_get(name).items():
                 qe[k] = self._get_qe(k, v)
             if not qe:
-                raise KeyError(
-                    "No configuration found, name='{}' full-regex='{}'".format(
-                        orig_name, name
-                    )
-                )
+                raise KeyError(f"No configuration found, name='{orig_name}' full-regex='{name}'")
         else:
             qe = self._get_qe(name, self._d[name])
         return qe
@@ -329,7 +325,7 @@ 
    Source code for pymatgen.db.dbgroup
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/query_engine.html b/docs/_modules/pymatgen/db/query_engine.html
index b3ac246..2cc0a19 100644
--- a/docs/_modules/pymatgen/db/query_engine.html
+++ b/docs/_modules/pymatgen/db/query_engine.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.query_engine — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.query_engine — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.query_engine
    •  
       
@@ -69,7 +69,8 @@ 
    Source code for pymatgen.db.query_engine
     import os
 import gridfs
 import zlib
-from collections import OrderedDict, Iterable
+from collections import OrderedDict
+from collections.abc import Iterable
 
 import pymongo
 from pymongo import MongoClient
@@ -131,7 +132,7 @@ 
    Source code for pymatgen.db.query_engine
             result_post=None,
         connection=None,
         replicaset=None,
-        **ignore
+        **ignore,
     ):
         """Constructor.
 
@@ -187,9 +188,7 @@ 
    Source code for pymatgen.db.query_engine
             if connection is None:
             # can't pass replicaset=None to MongoClient (fails validation)
             if self.replicaset:
-                self.connection = MongoClient(
-                    self.host, self.port, replicaset=self.replicaset
-                )
+                self.connection = MongoClient(self.host, self.port, replicaset=self.replicaset)
             else:
                 self.connection = MongoClient(self.host, self.port)
         else:
@@ -198,9 +197,7 @@ 
    Source code for pymatgen.db.query_engine
             if user:
             self.db.authenticate(user, password)
         self.collection_name = collection
-        self.set_aliases_and_defaults(
-            aliases_config=aliases_config, default_properties=default_properties
-        )
+        self.set_aliases_and_defaults(aliases_config=aliases_config, default_properties=default_properties)
         # Post-processing functions
         self.query_post = query_post or []
         self.result_post = result_post or []
@@ -260,9 +257,7 @@ 
    Source code for pymatgen.db.query_engine
             if default_properties is None:
             self._default_props, self._default_prop_dict = None, None
         else:
-            self._default_props, self._default_prop_dict = self._parse_properties(
-                default_properties
-            )
    
+            self._default_props, self._default_prop_dict = self._parse_properties(default_properties)
    
 
     def __enter__(self):
         """Allows for use with the 'with' context manager"""
@@ -375,7 +370,7 @@ 
    Source code for pymatgen.db.query_engine
             for c in self.query(fields, criteria):
             func = c["pseudo_potential.functional"]
             labels = c["pseudo_potential.labels"]
-            symbols = ["{} {}".format(func, label) for label in labels]
+            symbols = [f"{func} {label}" for label in labels]
             parameters = {
                 "run_type": c["run_type"],
                 "is_hubbard": c["is_hubbard"],
@@ -435,7 +430,7 @@ 
    Source code for pymatgen.db.query_engine
                     comp = Composition(crit)
                 crit = comp.as_dict()
                 for el, amt in crit.items():
-                    parsed_crit["{}.{}".format(self.aliases[key], el)] = amt
+                    parsed_crit[f"{self.aliases[key]}.{el}"] = amt
                 parsed_crit["nelements"] = len(crit)
                 parsed_crit["pretty_formula"] = comp.reduced_formula
             elif key in ["$or", "$and"]:
@@ -449,7 +444,7 @@ 
    Source code for pymatgen.db.query_engine
             return self.collection.ensure_index(key, unique=unique)
    
 
 
    [docs]    def query(self, properties=None, criteria=None, distinct_key=None, **kwargs):
-        """
+        r"""
         Convenience method for database access.  All properties and criteria
         can be specified using simplified names defined in Aliases.  You can
         use the supported_properties property to get the list of supported
@@ -494,8 +489,8 @@ 
    Source code for pymatgen.db.query_engine
             if distinct_key is not None:
             cur = cur.distinct(distinct_key)
             return QueryListResults(prop_dict, cur, postprocess=self.result_post)
-        else:
-            return QueryResults(prop_dict, cur, postprocess=self.result_post)
    
+
+        return QueryResults(prop_dict, cur, postprocess=self.result_post)
    
 
     def _parse_properties(self, properties):
         """Make list of properties into 2 things:
@@ -551,16 +546,14 @@ 
    Source code for pymatgen.db.query_engine
             results = tuple(self.query([field], args))
 
         if len(results) > 1:
-            raise QueryError(
-                "More than one result found for task_id {}!".format(task_id)
-            )
+            raise QueryError(f"More than one result found for task_id {task_id}!")
         elif len(results) == 0:
-            raise QueryError("No structure found for task_id {}!".format(task_id))
+            raise QueryError(f"No structure found for task_id {task_id}!")
         c = results[0]
         return Structure.from_dict(c[field])
    
 
     def __repr__(self):
-        return "QueryEngine: {}:{}/{}".format(self.host, self.port, self.database_name)
+        return f"QueryEngine: {self.host}:{self.port}/{self.database_name}"
 
 
    [docs]    @staticmethod
     def from_config(config_file, use_admin=False):
@@ -626,9 +619,7 @@ 
    Source code for pymatgen.db.query_engine
                         for j in range(len(ados)):
                         orb = Orbital(j)
                         odos = ados[str(orb)]
-                        all_ados[orb] = {
-                            Spin(int(k)): v for k, v in odos["densities"].items()
-                        }
+                        all_ados[orb] = {Spin(int(k)): v for k, v in odos["densities"].items()}
                     pdoss[structure[i]] = all_ados
                 return CompleteDos(structure, tdos, pdoss)
         return None
    
@@ -696,7 +687,7 @@ 
    Source code for pymatgen.db.query_engine
     
     def __len__(self):
         """Return length as a `count()` on the MongoDB cursor."""
-        return self._results.count()
+        return len(list(self._results.clone()))
 
     def __getitem__(self, i):
         return self._mapped_result(self._results[i])
@@ -779,7 +770,7 @@ 
    Source code for pymatgen.db.query_engine
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/util.html b/docs/_modules/pymatgen/db/util.html
index 6d64c2c..c5ad6d8 100644
--- a/docs/_modules/pymatgen/db/util.html
+++ b/docs/_modules/pymatgen/db/util.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.util — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.util — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.util
    •  
       
@@ -111,10 +111,7 @@ 
    Source code for pymatgen.db.util
             passwd = d["admin_password"] if admin else d["readonly_password"]
         db.authenticate(user, passwd)
     except (KeyError, TypeError, ValueError):
-        _log.warn(
-            "No {admin,readonly}_user/password found in config. file, "
-            "accessing DB without authentication"
-        )
+        _log.warn("No {admin,readonly}_user/password found in config. file, " "accessing DB without authentication")
     return db
    
 
 
@@ -137,8 +134,7 @@ 
    Source code for pymatgen.db.util
             for k in x:
             yield (pre + k)
             if isinstance(x[k], dict):
-                for nested in _keys(x[k], pre + k + sep):
-                    yield nested
+                yield from _keys(x[k], pre + k + sep)
 
     return list(_keys(coll.find_one()))
    
 
@@ -153,21 +149,19 @@ 
    Source code for pymatgen.db.util
     
    [docs]def quotable(v):
     if isinstance(v, int) or isinstance(v, float):
         return str(v)
-    return "'{}'".format(v)
    
+    return f"'{v}'"
    
 
 
 
    [docs]def csv_dict(d):
     """Format dict to a string with comma-separated values."""
     if len(d) == 0:
         return "{}"
-    return (
-        "{" + ", ".join(["'{}': {}".format(k, quotable(v)) for k, v in d.items()]) + "}"
-    )
    
+    return "{" + ", ".join([f"'{k}': {quotable(v)}" for k, v in d.items()]) + "}"
    
 
 
 
    [docs]def kvp_dict(d):
     """Format dict to key=value pairs."""
-    return ", ".join(["{}={}".format(k, quotable(v)) for k, v in d.items()])
    
+    return ", ".join([f"{k}={quotable(v)}" for k, v in d.items()])
    
 
    
 
             
    
@@ -186,7 +180,7 @@ 
    Source code for pymatgen.db.util
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/vv/diff.html b/docs/_modules/pymatgen/db/vv/diff.html
index b5c1936..0ddd009 100644
--- a/docs/_modules/pymatgen/db/vv/diff.html
+++ b/docs/_modules/pymatgen/db/vv/diff.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.vv.diff — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.vv.diff — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.vv.diff
    •  
       
@@ -148,9 +148,7 @@ 
    Source code for pymatgen.db.vv.diff
                 for cfg in c1, c2:
                 settings = util.get_settings(cfg)
                 if not normalize_auth(settings):
-                    _log.warn(
-                        "Config file {} does not have a username/password".format(cfg)
-                    )
+                    _log.warn(f"Config file {cfg} does not have a username/password")
                 settings["aliases_config"] = {"aliases": {}, "defaults": {}}
                 engine = QueryEngine(**settings)
                 engines.append(engine)
@@ -170,12 +168,12 @@ 
    Source code for pymatgen.db.vv.diff
             info = {}  # per-key information
         has_info, has_props = bool(self._info), bool(self._all_props)
         has_numprops, has_eqprops = bool(self._prop_deltas), bool(self._props)
-        _log.info("query.start query={} fields={}".format(self._filter, fields))
+        _log.info(f"query.start query={self._filter} fields={fields}")
         t0 = time.time()
 
         # Main query loop.
         for i, coll in enumerate(engines):
-            _log.debug("collection {:d}".format(i))
+            _log.debug(f"collection {i:d}")
             count, missing_props = 0, 0
             for rec in coll.query(criteria=self._filter, properties=fields):
                 count += 1
@@ -183,14 +181,10 @@ 
    Source code for pymatgen.db.vv.diff
                     try:
                     key = rec[self._key_field]
                 except KeyError:
-                    _log.critical(
-                        "Key '{}' not found in record: {}. Abort.".format(
-                            self._key_field, rec
-                        )
-                    )
+                    _log.critical(f"Key '{self._key_field}' not found in record: {rec}. Abort.")
                     return {}
                 if not allow_dup and key in keys[i]:
-                    raise ValueError("Duplicate key: {}".format(key))
+                    raise ValueError(f"Duplicate key: {key}")
                 keys[i].add(key)
                 # Extract numeric properties.
                 if has_numprops:
@@ -212,7 +206,7 @@ 
    Source code for pymatgen.db.vv.diff
                     # Extract properties for exact match.
                 if has_eqprops:
                     try:
-                        propval = tuple([(p, str(rec[p])) for p in self._props])
+                        propval = tuple((p, str(rec[p])) for p in self._props)
                     except KeyError:
                         missing_props += 1
                         # print("@@ missing {} on {}".format(pkey, rec))
@@ -228,19 +222,13 @@ 
    Source code for pymatgen.db.vv.diff
     
             # Stop if we don't have properties on any record at all
             if 0 < count == missing_props:
-                _log.critical(
-                    "Missing one or more properties on all {:d} records".format(count)
-                )
+                _log.critical(f"Missing one or more properties on all {count:d} records")
                 return {}
             # ..but only issue a warning for partially missing properties.
             elif missing_props > 0:
-                _log.warn(
-                    "Missing one or more properties for {:d}/{:d} records".format(
-                        missing_props, count
-                    )
-                )
+                _log.warn(f"Missing one or more properties for {missing_props:d}/{count:d} records")
         t1 = time.time()
-        _log.info("query.end sec={:f}".format(t1 - t0))
+        _log.info(f"query.end sec={t1 - t0:f}")
 
         # Compute missing and new keys.
         if only_values:
@@ -308,10 +296,10 @@ 
    Source code for pymatgen.db.vv.diff
                                 self.CHANGED_MATCH_KEY: self.CHANGED_MATCH_DELTA,
                             self._key_field: key,
                             "property": pkey,
-                            self.CHANGED_OLD: "{:f}".format(oldval),
-                            self.CHANGED_NEW: "{:f}".format(newval),
+                            self.CHANGED_OLD: f"{oldval:f}",
+                            self.CHANGED_NEW: f"{newval:f}",
                             "rule": self._prop_deltas[pkey],
-                            self.CHANGED_DELTA: "{:f}".format(newval - oldval),
+                            self.CHANGED_DELTA: f"{newval - oldval:f}",
                         }
                         changed.append(_up(change, info[key]) if info else change)
             # Exact property comparison.
@@ -342,11 +330,11 @@ 
    Source code for pymatgen.db.vv.diff
             ...%     Instead of (v2 - v1), use 100*(v2 - v1)/v1
     """
 
-    _num = "\d+(\.\d+)?"
+    _num = r"\d+(\.\d+)?"
     _expr = re.compile(
         "(?:"
-        "\+(?P<X>{n})?-(?P<Y>{n})?|"  # both + and -
-        "\+(?P<X2>{n})?|"  # only +
+        r"\+(?P<X>{n})?-(?P<Y>{n})?|"  # both + and -
+        r"\+(?P<X2>{n})?|"  # only +
         "-(?P<Y2>{n})?"  # only -
         ")"
         "(?P<eq>=)?(?P<pct>%)?".format(n=_num)
@@ -362,10 +350,10 @@ 
    Source code for pymatgen.db.vv.diff
             # Match expression.
         m = self._expr.match(s)
         if m is None:
-            raise ValueError("Bad syntax for delta '{}'".format(s))
+            raise ValueError(f"Bad syntax for delta '{s}'")
         if m.span()[1] != len(s):
             p = m.span()[1]
-            raise ValueError("Junk at end of delta '{}': {}".format(s, s[p:]))
+            raise ValueError(f"Junk at end of delta '{s}': {s[p:]}")
 
         # Save a copy of orig.
         self._orig_expr = s
@@ -379,12 +367,12 @@ 
    Source code for pymatgen.db.vv.diff
             # Set parsed values.
         d = m.groupdict()
         # print("@@ expr :: {}".format(d))
-        if all((d[k] is None for k in ("X", "Y", "X2", "Y2"))):
+        if all(d[k] is None for k in ("X", "Y", "X2", "Y2")):
             # Change in sign only
             self._sign = True
             self._eq = d["eq"] is not None
         elif d["X"] is not None and d["Y"] is None:
-            raise ValueError("Missing value for negative delta '{}'".format(s))
+            raise ValueError(f"Missing value for negative delta '{s}'")
         else:
             if d["X2"] is not None:
                 # Positive only
@@ -492,7 +480,7 @@ 
    Source code for pymatgen.db.vv.diff
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/vv/report.html b/docs/_modules/pymatgen/db/vv/report.html
index f0c3e26..b930273 100644
--- a/docs/_modules/pymatgen/db/vv/report.html
+++ b/docs/_modules/pymatgen/db/vv/report.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.vv.report — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.vv.report — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.vv.report
    •  
       
@@ -164,9 +164,7 @@ 
    Source code for pymatgen.db.vv.report
     
 
    [docs]    def add(self, values):
         if len(values) != self._width:
-            raise ValueError(
-                "expected {:d} values, got {:d}".format(self._width, len(values))
-            )
+            raise ValueError(f"expected {self._width:d} values, got {len(values):d}")
         self._rows.append(values)
         for i, v in enumerate(values):
             n = len(str(v))
@@ -183,10 +181,10 @@ 
    Source code for pymatgen.db.vv.report
                 try:
                 colnum = self._colnames.index(name)
             except ValueError:
-                raise ValueError("column {} not in {}".format(name, self._colnames))
+                raise ValueError(f"column {name} not in {self._colnames}")
         else:
             if index < 0 or index >= self._width:
-                raise ValueError("index out of range 0..{:d}".format(self._width - 1))
+                raise ValueError(f"index out of range 0..{self._width - 1:d}")
             colnum = index
         self._rows.sort(key=itemgetter(colnum))
    
 
@@ -195,9 +193,7 @@ 
    Source code for pymatgen.db.vv.report
     
     @property
     def values(self):
-        return [
-            {self._colnames[i]: r[i] for i in range(self._width)} for r in self._rows
-        ]
+        return [{self._colnames[i]: r[i] for i in range(self._width)} for r in self._rows]
 
     @property
     def column_names(self):
@@ -266,7 +262,7 @@ 
    Source code for pymatgen.db.vv.report
             text = []
         text.append("<!DOCTYPE html>")
         text.append("<html>")
-        text.append("<title>{}</title>".format(report.header.title))
+        text.append(f"<title>{report.header.title}</title>")
         text.append("<head>")
         if self._css:
             text.append("<style>")
@@ -274,30 +270,30 @@ 
    Source code for pymatgen.db.vv.report
                 text.append("</style>")
         text.append("</head>")
         text.append("<body>")
-        text.append("<h1>{}</h1>".format(report.header.title))
+        text.append(f"<h1>{report.header.title}</h1>")
         text.append('<dl class="rptmeta">')
         for key, value in report.header:
-            text.append("<dt>{}</dt>".format(key))
-            text.append("<dd>{}</dd>".format(value))
+            text.append(f"<dt>{key}</dt>")
+            text.append(f"<dd>{value}</dd>")
         text.append("</dl>")
         for section in report:
-            text.append("<h2>{}</h2>".format(section.header.title))
+            text.append(f"<h2>{section.header.title}</h2>")
             text.append('<dl class="sectmeta">')
             for key, value in section.header:
-                text.append("<dt>{}</dt>".format(key))
-                text.append("<dd>{}</dd>".format(value))
+                text.append(f"<dt>{key}</dt>")
+                text.append(f"<dd>{value}</dd>")
             text.append("</dl>")
             for cond_section in section:
-                text.append("<h3>{}</h3>".format(cond_section.header.title))
+                text.append(f"<h3>{cond_section.header.title}</h3>")
                 text.append('<dl class="subsectmeta">')
                 for key, value in cond_section.header:
-                    text.append("<dt>{}</dt>".format(key))
-                    text.append("<dd>{}</dd>".format(value))
+                    text.append(f"<dt>{key}</dt>")
+                    text.append(f"<dd>{value}</dd>")
                 text.append("</dl>")
                 text.append("<table>")
                 text.append("<tr>")
                 for name in cond_section.body.column_names:
-                    text.append("<th>{}</th>".format(name))
+                    text.append(f"<th>{name}</th>")
                 text.append("</tr>")
                 prev_key, i = None, 0
                 for row in cond_section.body:
@@ -309,9 +305,9 @@ 
    Source code for pymatgen.db.vv.report
                             prev_key = key
                         i += 1
                     rclass = ("even", "odd")[i % 2]
-                    text.append('<tr class="{}">'.format(rclass))
+                    text.append(f'<tr class="{rclass}">')
                     for value in row:
-                        text.append("<td>{}</td>".format(value))
+                        text.append(f"<td>{value}</td>")
                     text.append("</tr>")
                 text.append("</table>")
         text.append("</body>")
@@ -336,10 +332,7 @@ 
    Source code for pymatgen.db.vv.report
                     dict(
                     title=s.header.title,
                     info=s.header,
-                    conditions=[
-                        dict(title=cs.header.title, info=cs.header, violations=cs.body)
-                        for cs in s
-                    ],
+                    conditions=[dict(title=cs.header.title, info=cs.header, violations=cs.body) for cs in s],
                 )
                 for s in report
             ],
@@ -363,12 +356,10 @@ 
    Source code for pymatgen.db.vv.report
             self._idcol = id_column
 
     def _mapdump(self, d):
-        return ", ".join((("{}={}".format(k, v) for k, v in d.items())))
+        return ", ".join((f"{k}={v}" for k, v in d.items()))
 
     def _fixed_width(self, values, widths):
-        s = "".join(
-            ["{{:{:d}s}}".format(w + 1).format(str(v)) for w, v in zip(widths, values)]
-        )
+        s = "".join([f"{{:{w + 1:d}s}}".format(str(v)) for w, v in zip(widths, values)])
         return s
 
 
    [docs]    def format(self, report):
@@ -389,12 +380,12 @@ 
    Source code for pymatgen.db.vv.report
                 return
         infodict = info.as_dict()
         if infodict:
-            text = "Info: {}".format(self._mapdump(infodict))
+            text = f"Info: {self._mapdump(infodict)}"
             lines.append(text)
 
     def _append_heading(self, lines, level, title):
         hashes = "#" * level
-        text = "\n{} {} {}\n".format(hashes, title, hashes)
+        text = f"\n{hashes} {title} {hashes}\n"
         lines.append(text)
 
     def _append_violations(self, lines, data):
@@ -415,7 +406,7 @@ 
    Source code for pymatgen.db.vv.report
             subject="Report",
         server="localhost",
         port=None,
-        **kwargs
+        **kwargs,
     ):
         """Send reports as email.
 
@@ -454,7 +445,7 @@ 
    Source code for pymatgen.db.vv.report
             elif sub_fmt.lower() == "html":
             msg = MIMEText(text, "html")
         else:
-            raise ValueError("Unknown message format: {}".format(fmt))
+            raise ValueError(f"Unknown message format: {fmt}")
         msg["Subject"] = self._subject
         msg["From"] = self._sender
         msg["To"] = ", ".join(self._recipients)
@@ -462,25 +453,19 @@ 
    Source code for pymatgen.db.vv.report
                 conn_kwargs = dict(host=self._server)
         else:
             conn_kwargs = dict(host=self._server, port=self._port)
-        self._log.info("connect to email server {}".format(conn_kwargs))
+        self._log.info(f"connect to email server {conn_kwargs}")
         try:
             s = smtplib.SMTP(**conn_kwargs)
             # s.set_debuglevel(2)
             refused = s.sendmail(self._sender, self._recipients, msg.as_string())
             if refused:
-                self._log.warn(
-                    "Email to {:d} recipients was refused".format(len(refused))
-                )
+                self._log.warn(f"Email to {len(refused):d} recipients was refused")
                 for person, (code, msg) in refused.items():
-                    self._log(
-                        "Email to {p} was refused ({c}): {m}".format(
-                            p=person, c=code, m=msg
-                        )
-                    )
+                    self._log(f"Email to {person} was refused ({code}): {msg}")
             s.quit()
             n_recip = len(self._recipients)
         except Exception as err:
-            self._log.error("connection to SMTP server failed: {}".format(err))
+            self._log.error(f"connection to SMTP server failed: {err}")
             n_recip = 0
         return n_recip
    
 
@@ -531,7 +516,7 @@ 
    Source code for pymatgen.db.vv.report
                 if key not in maxwid:
                 maxwid[key] = [len(k) for k in key]
             for i, k in enumerate(key):
-                strlen = len("{}".format(r[k]))
+                strlen = len(f"{r[k]}")
                 maxwid[key][i] = max(maxwid[key][i], strlen)
         return keyset, maxwid
    
 
@@ -540,9 +525,7 @@ 
    Source code for pymatgen.db.vv.report
             columns = list(columns)  # might be a tuple
         fixed_cols = [self.key]
         if section.lower() == "different":
-            fixed_cols.extend(
-                [Differ.CHANGED_MATCH_KEY, Differ.CHANGED_OLD, Differ.CHANGED_NEW]
-            )
+            fixed_cols.extend([Differ.CHANGED_MATCH_KEY, Differ.CHANGED_OLD, Differ.CHANGED_NEW])
         map(columns.remove, fixed_cols)
         columns.sort()
         return fixed_cols + columns
    
@@ -669,7 +652,7 @@ 
    Source code for pymatgen.db.vv.report
             :rtype: str
         """
         css = "\n".join(self.css)
-        content = "{}{}".format(self._header(), self._body(result))
+        content = f"{self._header()}{self._body(result)}"
         if self._email:
             text = """<!DOCTYPE html>
             <html>
@@ -690,7 +673,7 @@ 
    Source code for pymatgen.db.vv.report
     
     def _header(self):
         lines = [
-            "<div class='header'><h1{{sh1}}>{t}</h1>".format(t=self.TITLE),
+            f"<div class='header'><h1{{sh1}}>{self.TITLE}</h1>",
             "<p{sp}>Compared <em{sem}>{{db1}}</em> with <em{sem}>{{db2}}</em></p>",
             "<p{sp}>Filter: <span class='fixed'>{{filter}}</span></p>",
             "<p{sp}>Run time: <em{sem}>{{start_time}}</em> to <em{sem}>{{end_time}}</em> ",
@@ -713,17 +696,13 @@ 
    Source code for pymatgen.db.vv.report
     
    [docs]    def style(self, css_class, elt):
         s = ""
         if css_class in self.styles and elt in self.styles[css_class]:
-            s = " style='{}'".format(self.styles[css_class][elt])
+            s = f" style='{self.styles[css_class][elt]}'"
         return s
    
 
     def _body(self, result):
         body = ["<div class='content'>"]
         for section in result.keys():
-            body.append(
-                "<div class='section'{{ssec}}><h2{{sh2}}>{t}</h2>".format(
-                    t=section.title()
-                )
-            )
+            body.append(f"<div class='section'{{ssec}}><h2{{sh2}}>{section.title()}</h2>")
             if len(result[section]) == 0:
                 body.append("<div class='empty'>Empty</div>")
             else:
@@ -754,9 +733,7 @@ 
    Source code for pymatgen.db.vv.report
                 cols = self.ordered_cols(subset, section)
             # Format the table.
             tables.extend(
-                ["<tr{tr1}>".format(**inline)]
-                + ["<th{th}>{c}</th>".format(c=c, **inline) for c in cols]
-                + ["</tr>"]
+                ["<tr{tr1}>".format(**inline)] + ["<th{th}>{c}</th>".format(c=c, **inline) for c in cols] + ["</tr>"]
             )
             self.sort_rows(rows, section)
             for i, r in enumerate(rows):
@@ -764,11 +741,9 @@ 
    Source code for pymatgen.db.vv.report
                     if tuple(sorted(r.keys())) != subset:
                     continue
                 if self._url is not None:
-                    r[cols[0]] = "<a href='{p}{v}'>{v}</a>".format(
-                        p=self._url, v=r[cols[0]]
-                    )
+                    r[cols[0]] = "<a href='{p}{v}'>{v}</a>".format(p=self._url, v=r[cols[0]])
                 tables.extend(
-                    ["<tr{}>".format(tr).format(**inline)]
+                    [f"<tr{tr}>".format(**inline)]
                     + ["<td{td}>{d}</td>".format(d=r[c], **inline) for c in cols]
                     + ["</tr>"]
                 )
@@ -799,14 +774,14 @@ 
    Source code for pymatgen.db.vv.report
                 lines.append("* " + section.title())
             indent = " " * 4
             if len(result[section]) == 0:
-                lines.append("{}EMPTY".format(indent))
+                lines.append(f"{indent}EMPTY")
             else:
                 keyset, maxwid = self.result_subsets(result[section])
                 for columns in keyset:
                     ocol = self.ordered_cols(columns, section)
                     mw = maxwid[columns]
                     mw_i = [columns.index(c) for c in ocol]  # reorder indexes
-                    fmt = "  ".join(["{{:{:d}s}}".format(mw[i]) for i in mw_i])
+                    fmt = "  ".join([f"{{:{mw[i]:d}s}}" for i in mw_i])
                     lines.append("")
                     lines.append(indent + fmt.format(*ocol))
                     lines.append(indent + "-_" * (sum(mw) / 2 + len(columns)))
@@ -820,7 +795,7 @@ 
    Source code for pymatgen.db.vv.report
             return "\n".join(lines)
    
 
     def _record(self, rec):
-        fields = ["{}: {}".format(k, v) for k, v in rec.items()]
+        fields = [f"{k}: {v}" for k, v in rec.items()]
         return "{" + ", ".join(fields) + "}"
    
 
    
 
@@ -840,7 +815,7 @@ 
    Source code for pymatgen.db.vv.report
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/vv/util.html b/docs/_modules/pymatgen/db/vv/util.html
index f6620c5..b592c48 100644
--- a/docs/_modules/pymatgen/db/vv/util.html
+++ b/docs/_modules/pymatgen/db/vv/util.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.vv.util — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.vv.util — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.vv.util
    •  
       
@@ -49,8 +49,7 @@ 
    Navigation
    
           
    
             
   
    Source code for pymatgen.db.vv.util
    -# coding: utf-8
-"""
+"""
 Utility functions and classes for validation.
 """
 __author__ = "Dan Gunter"
@@ -61,16 +60,13 @@ 
    Source code for pymatgen.db.vv.util
     __status__ = "Development"
 __date__ = "3/29/13"
 
-#!/usr/bin/env python3
-
-
 from argparse import Action
 from collections import deque
 from itertools import chain
 import logging
 import time
 from sys import getsizeof
-from yaml import load
+import ruamel.yaml as yaml
 
 TRACE = logging.DEBUG - 1
 
@@ -83,7 +79,7 @@ 
    Source code for pymatgen.db.vv.util
         def __init__(self, name=None):
         if name is None:
             if self.__module__ != "__main__":
-                name = "%s.%s" % (self.__module__, self.__class__.__name__)
+                name = f"{self.__module__}.{self.__class__.__name__}"
             else:
                 name = self.__class__.__name__
         self._log = logging.getLogger(name)
@@ -152,9 +148,7 @@ 
    Source code for pymatgen.db.vv.util
                 do_foo2()
     """
 
-    def __init__(
-        self, name="event", elapsed=None, log=None, level=logging.DEBUG, **kwargs
-    ):
+    def __init__(self, name="event", elapsed=None, log=None, level=logging.DEBUG, **kwargs):
         self.name, self.kw, self.level = name, kwargs, level
         self.elapsed = elapsed
         self._log = log
@@ -165,10 +159,8 @@ 
    Source code for pymatgen.db.vv.util
         def __exit__(self, type, value, tb):
         elapsed = time.time() - self.begin
         if self._log is not None:
-            nvp = ", ".join(["{}={}".format(k, v) for k, v in self.kw.items()])
-            self._log.log(
-                self.level, "@{n}={s:f}s {kw}".format(n=self.name, s=elapsed, kw=nvp)
-            )
+            nvp = ", ".join([f"{k}={v}" for k, v in self.kw.items()])
+            self._log.log(self.level, f"@{self.name}={elapsed:f}s {nvp}")
         if self.elapsed:
             self.elapsed.value = elapsed
    
 
@@ -259,11 +251,11 @@ 
    Source code for pymatgen.db.vv.util
             config = self._get_config_from_file(values)
         for key, value in config.items():
             setattr(namespace, key, value)
-        _alog.debug("YamlConfig.namespace={}".format(namespace))
+        _alog.debug(f"YamlConfig.namespace={namespace}")
 
     def _get_config_from_file(self, filename):
         with open(filename) as f:
-            config = load(f)
+            config = yaml.load(f)
         return config
    
 
 
@@ -282,12 +274,12 @@ 
    Source code for pymatgen.db.vv.util
             try:
             key, value = item.split("=", 1)
         except ValueError:
-            msg = "argument item '{}' not in form key=value".format(item)
+            msg = f"argument item '{item}' not in form key=value"
             if _argparse_is_dumb:
                 _alog.warn(msg)
             raise ValueError(msg)
         if key in d:
-            msg = "Duplicate key for '{}' not allowed".format(key)
+            msg = f"Duplicate key for '{key}' not allowed"
             if _argparse_is_dumb:
                 _alog.warn(msg)
             raise ValueError(msg)
@@ -323,7 +315,7 @@ 
    Source code for pymatgen.db.vv.util
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_modules/pymatgen/db/vv/validate.html b/docs/_modules/pymatgen/db/vv/validate.html
index d613db4..1022b05 100644
--- a/docs/_modules/pymatgen/db/vv/validate.html
+++ b/docs/_modules/pymatgen/db/vv/validate.html
@@ -5,7 +5,7 @@
   
     
     
-    pymatgen.db.vv.validate — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.vv.validate — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • Module code »
    • 
         
  • pymatgen.db.vv.validate
    •  
       
@@ -77,7 +77,7 @@ 
    Source code for pymatgen.db.vv.validate
         "Syntax error in configuration of Validator"
 
     def __init__(self, target, desc):
-        msg = 'Invalid syntax: {} -> "{}"'.format(desc, target)
+        msg = f'Invalid syntax: {desc} -> "{target}"'
         Exception.__init__(self, msg)
    
 
 
@@ -109,7 +109,7 @@ 
    Source code for pymatgen.db.vv.validate
             """
         if not self._PATTERN.match(text):
             raise ValidatorSyntaxError(text, self.BAD_CONSTRAINT_ERR)
-        tokens = re.split("@?\s+", text)
+        tokens = re.split(r"@?\s+", text)
         if len(tokens) < 1:
             raise ValidatorSyntaxError(text, self.BAD_CONSTRAINT_ERR)
         self.method = tokens[0]
@@ -280,9 +280,7 @@ 
    Source code for pymatgen.db.vv.validate
             self._total += 1
         if self._n == 0 or self._count < self._n:
             return
-        sys.stderr.write(
-            self._fmt.format(*args, subject=self._subject, count=self.count)
-        )
+        sys.stderr.write(self._fmt.format(*args, subject=self._subject, count=self.count))
         sys.stderr.write("\n")
         sys.stderr.flush()
         self._count = 0
    
@@ -305,7 +303,7 @@ 
    Source code for pymatgen.db.vv.validate
             DoesLogging.__init__(self, name="mg.ConstraintSpec")
         self._sections, _slist = {}, []
         for item in spec:
-            self._log.debug("build constraint from: {}".format(item))
+            self._log.debug(f"build constraint from: {item}")
             if isinstance(item, dict):
                 self._add_complex_section(item)
             else:
@@ -332,7 +330,7 @@ 
    Source code for pymatgen.db.vv.validate
             try:
             fltr = item[self.FILTER_SECT]
         except KeyError:
-            raise ValueError("configuration requires '{}'".format(self.FILTER_SECT))
+            raise ValueError(f"configuration requires '{self.FILTER_SECT}'")
         sample = item.get(self.SAMPLE_SECT, None)
         constraints = item.get(self.CONSTRAINT_SECT, None)
 
@@ -404,9 +402,7 @@ 
    Source code for pymatgen.db.vv.validate
                     report_fields,
             )
    
 
-    def __init__(
-        self, max_violations=50, max_dberrors=10, aliases=None, add_exists=False
-    ):
+    def __init__(self, max_violations=50, max_dberrors=10, aliases=None, add_exists=False):
         DoesLogging.__init__(self, name="mg.validator")
         self.set_progress(0)
         self._aliases = aliases if aliases else {}
@@ -426,9 +422,7 @@ 
    Source code for pymatgen.db.vv.validate
             :type num: int
         :return: None
         """
-        report_str = (
-            "Progress for {subject}: {count:d} invalid, {:d} db errors, {:d} bytes"
-        )
+        report_str = "Progress for {subject}: {count:d} invalid, {:d} db errors, {:d} bytes"
         self._progress = ProgressMeter(num, report_str)
    
 
 
    [docs]    def num_violations(self):
@@ -481,8 +475,8 @@ 
    Source code for pymatgen.db.vv.validate
             query = parts.cond.to_mongo(disjunction=False)
         query.update(parts.body.to_mongo())
         cvgroup.condition = parts.cond.to_mongo(disjunction=False)
-        self._log.debug("Query spec: {}".format(query))
-        self._log.debug("Query fields: {}".format(parts.report_fields))
+        self._log.debug(f"Query spec: {query}")
+        self._log.debug(f"Query fields: {parts.report_fields}")
         # Find records that violate 1 or more constraints
         cursor = coll.find(query, parts.report_fields, **self._find_kw)
         if parts.sampler is not None:
@@ -504,7 +498,7 @@ 
    Source code for pymatgen.db.vv.validate
                     num_dberr += 1
                 if num_dberr > self._max_dberr > 0:
                     raise DBError("Too many errors")
-                self._log.warn("DB.{:d}: {}".format(num_dberr, err))
+                self._log.warn(f"DB.{num_dberr:d}: {err}")
                 continue
 
             # report progress
@@ -537,26 +531,20 @@ 
    Source code for pymatgen.db.vv.validate
                 fval = mongo_get(record, key)
             if fval is None:
                 expected = clause.constraint.value
-                reasons.append(
-                    ConstraintViolation(clause.constraint, "missing", expected)
-                )
+                reasons.append(ConstraintViolation(clause.constraint, "missing", expected))
                 continue
             if op.is_variable():
                 # retrieve value for variable
                 var_name = clause.constraint.value
                 value = mongo_get(record, var_name, default=None)
                 if value is None:
-                    reasons.append(
-                        ConstraintViolation(clause.constraint, "missing", var_name)
-                    )
+                    reasons.append(ConstraintViolation(clause.constraint, "missing", var_name))
                     continue
                 clause.constraint.value = value  # swap out value, temporarily
             # take length for size
             if op.is_size():
                 if isinstance(fval, str) or not hasattr(fval, "__len__"):
-                    reasons.append(
-                        ConstraintViolation(clause.constraint, type(fval), "sequence")
-                    )
+                    reasons.append(ConstraintViolation(clause.constraint, type(fval), "sequence"))
                     if op.is_variable():
                         clause.constraint.value = var_name  # put original value back
                     continue
@@ -612,9 +600,7 @@ 
    Source code for pymatgen.db.vv.validate
     
             cond_query = MongoQuery()
             if sval.filters is not None:
-                cond_groups = self._process_constraint_expressions(
-                    sval.filters, rev=False
-                )
+                cond_groups = self._process_constraint_expressions(sval.filters, rev=False)
                 for cg in cond_groups.values():
                     for c in cg:
                         cond_query.add_clause(MongoClause(c, rev=False))
@@ -651,9 +637,7 @@ 
    Source code for pymatgen.db.vv.validate
                 for field_name, group in groups.items():
                 conflicts = group.get_conflicts()
                 if conflicts:
-                    raise ValueError(
-                        "Conflicts for field {}: {}".format(field_name, conflicts)
-                    )
+                    raise ValueError(f"Conflicts for field {field_name}: {conflicts}")
         return groups
 
     def _is_python(self, constraint_list):
@@ -664,13 +648,9 @@ 
    Source code for pymatgen.db.vv.validate
             :return: True if this refers to an import of code, False otherwise
         :raises: ValidatorSyntaxError
         """
-        if len(constraint_list) == 1 and PythonMethod.constraint_is_method(
-            constraint_list[0]
-        ):
+        if len(constraint_list) == 1 and PythonMethod.constraint_is_method(constraint_list[0]):
             return True
-        if len(constraint_list) > 1 and any(
-            filter(PythonMethod.constraint_is_method, constraint_list)
-        ):
+        if len(constraint_list) > 1 and any(filter(PythonMethod.constraint_is_method, constraint_list)):
             condensed_list = "/".join(constraint_list)
             err = PythonMethod.CANNOT_COMBINE_ERR
             raise ValidatorSyntaxError(condensed_list, err)
@@ -690,7 +670,7 @@ 
    Source code for pymatgen.db.vv.validate
             try:
             self.aliases = new_value
         except Exception as err:
-            raise ValueError("invalid value: {}".format(err))
    
+            raise ValueError(f"invalid value: {err}")
    
 
 
 
    [docs]class Sampler(DoesLogging):
@@ -716,15 +696,11 @@ 
    Source code for pymatgen.db.vv.validate
             DoesLogging.__init__(self, "mg.sampler")
         # Sanity checks
         if min_items < 0:
-            raise ValueError("min_items cannot be negative ({:d})".format(min_items))
+            raise ValueError(f"min_items cannot be negative ({min_items:d})")
         if (max_items != 0) and (max_items < min_items):
-            raise ValueError(
-                "max_items must be zero or >= min_items ({:d} < {:d})".format(
-                    max_items, min_items
-                )
-            )
+            raise ValueError(f"max_items must be zero or >= min_items ({max_items:d} < {min_items:d})")
         if not (0.0 <= p <= 1.0):
-            raise ValueError("probability, p, must be between 0 and 1 ({:f})".format(p))
+            raise ValueError(f"probability, p, must be between 0 and 1 ({p:f})")
         self.min_items = min_items
         self.max_items = max_items
         self.p = p
@@ -735,7 +711,7 @@ 
    Source code for pymatgen.db.vv.validate
             if distrib == self.DIST_RUNIF:
             self._keep = self._keep_runif
         else:
-            raise ValueError("unrecognized distribution: {}".format(distrib))
+            raise ValueError(f"unrecognized distribution: {distrib}")
 
     @property
     def is_empty(self):
@@ -817,7 +793,7 @@ 
    Source code for pymatgen.db.vv.validate
       
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/_sources/pymatgen.rst.txt b/docs/_sources/pymatgen.rst.txt
index 601cd54..bca3246 100644
--- a/docs/_sources/pymatgen.rst.txt
+++ b/docs/_sources/pymatgen.rst.txt
@@ -1,6 +1,8 @@
 pymatgen namespace
 ==================
 
+.. py:module:: pymatgen
+
 Subpackages
 -----------
 
diff --git a/docs/_static/basic.css b/docs/_static/basic.css
index aa9df31..bf18350 100644
--- a/docs/_static/basic.css
+++ b/docs/_static/basic.css
@@ -4,7 +4,7 @@
  *
  * Sphinx stylesheet -- basic theme.
  *
- * :copyright: Copyright 2007-2021 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2022 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -731,8 +731,9 @@ dl.glossary dt {
 
 .classifier:before {
     font-style: normal;
-    margin: 0.5em;
+    margin: 0 0.5em;
     content: ":";
+    display: inline-block;
 }
 
 abbr, acronym {
@@ -756,6 +757,7 @@ span.pre {
     -ms-hyphens: none;
     -webkit-hyphens: none;
     hyphens: none;
+    white-space: nowrap;
 }
 
 div[class*="highlight-"] {
@@ -819,7 +821,7 @@ div.code-block-caption code {
 
 table.highlighttable td.linenos,
 span.linenos,
-div.doctest > div.highlight span.gp {  /* gp: Generic.Prompt */
+div.highlight span.gp {  /* gp: Generic.Prompt */
   user-select: none;
   -webkit-user-select: text; /* Safari fallback only */
   -webkit-user-select: none; /* Chrome/Safari */
diff --git a/docs/_static/doctools.js b/docs/_static/doctools.js
index 61ac9d2..e509e48 100644
--- a/docs/_static/doctools.js
+++ b/docs/_static/doctools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilities for all documentation.
  *
- * :copyright: Copyright 2007-2021 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2022 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -264,6 +264,9 @@ var Documentation = {
   hideSearchWords : function() {
     $('#searchbox .highlight-link').fadeOut(300);
     $('span.highlighted').removeClass('highlighted');
+    var url = new URL(window.location);
+    url.searchParams.delete('highlight');
+    window.history.replaceState({}, '', url);
   },
 
   /**
@@ -301,12 +304,14 @@ var Documentation = {
               window.location.href = prevHref;
               return false;
             }
+            break;
           case 39: // right
             var nextHref = $('link[rel="next"]').prop('href');
             if (nextHref) {
               window.location.href = nextHref;
               return false;
             }
+            break;
         }
       }
     });
diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js
index 788a7d1..f6ac950 100644
--- a/docs/_static/documentation_options.js
+++ b/docs/_static/documentation_options.js
@@ -1,6 +1,6 @@
 var DOCUMENTATION_OPTIONS = {
     URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'),
-    VERSION: '2021.5.28',
+    VERSION: '2022.3.17',
     LANGUAGE: 'None',
     COLLAPSE_INDEX: false,
     BUILDER: 'html',
diff --git a/docs/_static/language_data.js b/docs/_static/language_data.js
index 863704b..ebe2f03 100644
--- a/docs/_static/language_data.js
+++ b/docs/_static/language_data.js
@@ -5,7 +5,7 @@
  * This script contains the language-specific data used by searchtools.js,
  * namely the list of stopwords, stemmer, scorer and splitter.
  *
- * :copyright: Copyright 2007-2021 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2022 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
diff --git a/docs/_static/searchtools.js b/docs/_static/searchtools.js
index e09f926..2d77859 100644
--- a/docs/_static/searchtools.js
+++ b/docs/_static/searchtools.js
@@ -4,7 +4,7 @@
  *
  * Sphinx JavaScript utilities for the full-text search.
  *
- * :copyright: Copyright 2007-2021 by the Sphinx team, see AUTHORS.
+ * :copyright: Copyright 2007-2022 by the Sphinx team, see AUTHORS.
  * :license: BSD, see LICENSE for details.
  *
  */
@@ -282,7 +282,10 @@ var Search = {
                   complete: function(jqxhr, textstatus) {
                     var data = jqxhr.responseText;
                     if (data !== '' && data !== undefined) {
-                      listItem.append(Search.makeSearchSummary(data, searchterms, hlterms));
+                      var summary = Search.makeSearchSummary(data, searchterms, hlterms);
+                      if (summary) {
+                        listItem.append(summary);
+                      }
                     }
                     Search.output.append(listItem);
                     setTimeout(function() {
@@ -325,7 +328,9 @@ var Search = {
     var results = [];
 
     for (var prefix in objects) {
-      for (var name in objects[prefix]) {
+      for (var iMatch = 0; iMatch != objects[prefix].length; ++iMatch) {
+        var match = objects[prefix][iMatch];
+        var name = match[4];
         var fullname = (prefix ? prefix + '.' : '') + name;
         var fullnameLower = fullname.toLowerCase()
         if (fullnameLower.indexOf(object) > -1) {
@@ -339,7 +344,6 @@ var Search = {
           } else if (parts[parts.length - 1].indexOf(object) > -1) {
             score += Scorer.objPartialMatch;
           }
-          var match = objects[prefix][name];
           var objname = objnames[match[1]][2];
           var title = titles[match[0]];
           // If more than one term searched for, we require other words to be
@@ -498,6 +502,9 @@ var Search = {
    */
   makeSearchSummary : function(htmlText, keywords, hlwords) {
     var text = Search.htmlToText(htmlText);
+    if (text == "") {
+      return null;
+    }
     var textLower = text.toLowerCase();
     var start = 0;
     $.each(keywords, function() {
diff --git a/docs/_themes/README.html b/docs/_themes/README.html
index 545e204..52050ec 100644
--- a/docs/_themes/README.html
+++ b/docs/_themes/README.html
@@ -6,7 +6,7 @@
     
     
 
-    krTheme Sphinx Style — pymatgen-db 2021.5.28 documentation
+    krTheme Sphinx Style — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -38,7 +38,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
         
  • krTheme Sphinx Style
    •  
       
     
      
@@ -96,7 +96,7 @@ 
    This Page
    
   
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/builders.html b/docs/builders.html
index c6fc530..d66e418 100644
--- a/docs/builders.html
+++ b/docs/builders.html
@@ -6,7 +6,7 @@
     
     
 
-    Database “Builders” — pymatgen-db 2021.5.28 documentation
+    Database “Builders” — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
         
  • Database “Builders”
    •  
       
     
      
@@ -686,8 +686,9 @@ 
    Incremental builds
         
    
-  
    Table of Contents
    
-  
      
@@ -171,8 +171,9 @@ 
    v0.3.0
         
    
-  
    Table of Contents
    
-  
      
@@ -116,7 +116,7 @@ 
    This Page
    
   
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/doctrees/_themes/README.doctree b/docs/doctrees/_themes/README.doctree
index e2b415fa175c9dee5bc0ca23d3cbaaa2b3c15e21..5863f60cb9153640c606e7f8bfa2a911df5cb921 100644
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diff --git a/docs/doctrees/change_log.doctree b/docs/doctrees/change_log.doctree
index dcf77755d0c7b7501c4067a637ef6ced35ca1131..129afb97bb9027965ac083ad3eb1152899ef38b3 100644
GIT binary patch
delta 149
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delta 101
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diff --git a/docs/doctrees/dbconfig.doctree b/docs/doctrees/dbconfig.doctree
index 2e5e67001553bdd9c7b4303edcac52182d98fecc..0c7d22e5023e2622437ef8147a209f3525d927f5 100644
GIT binary patch
delta 142
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delta 96
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diff --git a/docs/doctrees/environment.pickle b/docs/doctrees/environment.pickle
index f761af2a6b8db6339152267f718e83b3dabbecc8..3bc609b0e886fc9936045767576e604875cc4b4c 100644
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diff --git a/docs/doctrees/mgvv.doctree b/docs/doctrees/mgvv.doctree
index 8a12489fe98e3a7ebd7dcab67aae0a94100c4668..c96e8b6f231fd760a5503f79fb9f485f6abf7bc3 100644
GIT binary patch
delta 1268
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diff --git a/docs/doctrees/modules.doctree b/docs/doctrees/modules.doctree
index 0a61fbe7fc3f9938cb408536ba6fcd6fbdb01899..04d721e84cd26a756cf629aa7713caa2b224f3ac 100644
GIT binary patch
delta 114
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delta 66
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diff --git a/docs/doctrees/pymatgen.db.alchemy.doctree b/docs/doctrees/pymatgen.db.alchemy.doctree
index 0c731ee9b090242991f662c8470e30df0fa36fcf..7d2488aa414dd4ac4689d4dc4253b13ebd3ad845 100644
GIT binary patch
delta 1998
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diff --git a/docs/doctrees/pymatgen.db.builders.examples.doctree b/docs/doctrees/pymatgen.db.builders.examples.doctree
index d6ea07515af0a858270a94410d81b17b0ee3399e..fa1ecea62a846feff6497c10a7f456329ad1efed 100644
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diff --git a/docs/doctrees/pymatgen.doctree b/docs/doctrees/pymatgen.doctree
index f3aef70692901f9350c94aae0570fdd3863a67dd..821015ea55582df97e70961d89b11f7926116068 100644
GIT binary patch
delta 467
zcmYk3&r2Io5Xaq3UXm?|T9G2u9}S{O)MNt{gc<_Uiz1|m@!%nZm+U07O?I>FdkYC7
zMsiWui@fI_(VLQgr8iHdch4UCQh(rKVCFktn3>P~`Si3vhUC^s-jh=;wQZg-@R`YQ
z5P(3fn3xKQ?OMp
zDqPY4H!+W&F^P*9!6n?npHP9?!CG_a55@$`pd?H|B
     
     
-    Index — pymatgen-db 2021.5.28 documentation
+    Index — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -37,7 +37,7 @@ 
    Navigation
    
         
  • 
           modules |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
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+        
  • pymatgen-db 2022.3.17 documentation »
    • 
         
  • Index
    •  
       
     
      
@@ -96,14 +96,14 @@ 
    Symbols
    
 
       
       
  • 
-    --config <file>
+    --config
 
       
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  • 
-    --db CONFIG
+    --db
 
       
    • 
       
  • 
-    --info INFO
+    --info
 
       
    • 
       
  • 
-    --key KEY
+    --key
 
       
    • 
       
  • 
-    --limit <num>
+    --limit
 
       
    • 
       
  • 
-    --properties PROPS
+    --properties
 
       
    • 
       
  • 
-    --query EXPR
+    --query
 
       
    • 
       
  • 
-    --url URL
+    --url
 
       
    • 
       
  • 
-    -c <file>
-
-      
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-      
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-    -C <name>
+    -C
 
       
    • 
       
  • 
-    -D CONFIG
+    -c
 
       
    • 
       
  • 
-    -e <file or spec>
+    -D
 
       
    • 
       
  • 
-    -E ADDR
+    -E
 
       
    • 
       
  • 
-    -f <file>
+    -e
 
       
    • 
       
  • 
-    -F <type>
+    -F
 
       
    • 
-      
  • 
-    -f FILE
-
-      
    • 
       
  • 
-    -F FORMAT
+    -f
 
       
    • 
       
  • 
@@ -321,14 +296,14 @@ 
    Symbols
    
 
    • 
       
       
  • 
-    -i INFO
+    -i
 
       
    • 
       
  • 
-    -k KEY
+    -k
 
       
    • 
       
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-    -p PROPS
+    -p
 
       
    • 
       
  • 
-    -q EXPR
+    -q
 
       
    • 
       
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-    -s HOST
+    -s
 
       
    • 
       
  • 
-    -u URL
+    -u
 
       
    •   
@@ -289,8 +289,9 @@ 
    Indices and tables
         
    
-  
    Table of Contents
    
-  
      
@@ -561,8 +561,9 @@ 
    Options
       
    
         
@@ -65,7 +65,7 @@ 
    Python Module Index
    
        
        
-       pymatgen
+       pymatgen
        
      
        
@@ -194,7 +194,7 @@ 
    Python Module Index
    
   
    Quick search
    
     
    
     
    
-      
+      
       
     
    
     
    
diff --git a/docs/pymatgen.db.alchemy.html b/docs/pymatgen.db.alchemy.html
index 03e8ffc..7bda6a0 100644
--- a/docs/pymatgen.db.alchemy.html
+++ b/docs/pymatgen.db.alchemy.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db.alchemy package — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.alchemy package — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -46,7 +46,7 @@ 
    Navigation
    
         
  • 
           previous |
    • 
-        
  • pymatgen-db 2021.5.28 documentation »
    • 
+        
  • pymatgen-db 2022.3.17 documentation »
    • 
           
  • pymatgen.db package »
    • 
         
  • pymatgen.db.alchemy package
    •  
       
@@ -74,7 +74,7 @@ 
    Submodules
 
    
-class QeTransmuter(queryengine, criteria, transformations, extend_collection=0, ncores=None)[source]
    
+class QeTransmuter(queryengine, criteria, transformations, extend_collection=0, ncores=None)[source]
 
    Bases: pymatgen.alchemy.transmuters.StandardTransmuter
    
 
    The QeTransmuter uses a QueryEngine to retrieve and generate new structures
 from a database.
    
@@ -112,8 +112,9 @@ 
    Submodules
         
    
-  
    Table of Contents
    
-  
      
+  
      Related Topics
      
 
        
   
      • Documentation overview
          
   
        • pymatgen.db package
            
@@ -142,7 +144,7 @@ 
            This Page
            
   
            Quick search
            
     
            
     
            
-      
+      
       
     
            
     
            
diff --git a/docs/pymatgen.db.builders.examples.html b/docs/pymatgen.db.builders.examples.html
index 0927a5b..dddce39 100644
--- a/docs/pymatgen.db.builders.examples.html
+++ b/docs/pymatgen.db.builders.examples.html
@@ -6,7 +6,7 @@
     
     
 
-    pymatgen.db.builders.examples package — pymatgen-db 2021.5.28 documentation
+    pymatgen.db.builders.examples package — pymatgen-db 2022.3.17 documentation
     
     
     
@@ -46,7 +46,7 @@ 
            Navigation
            
         
          • 
           previous |
            • 
-        
          • pymatgen-db 2021.5.28 documentation »
            • 
+        
          • pymatgen-db 2022.3.17 documentation »
            • 
           
          • pymatgen.db package »
            • 
           
          • pymatgen.db.builders package »
            • 
         
          • pymatgen.db.builders.examples package
            •  
@@ -73,7 +73,7 @@ 
            Submodules
 
            
-class CopyBuilder(*args, **kwargs)[source]
            
+class CopyBuilder(*args, **kwargs)[source]
 
            Bases: pymatgen.db.builders.core.Builder
            
 
            Copy from one MongoDB collection to another.
            
 
            Create new builder for threaded or multiprocess execution.
            
@@ -126,7 +126,7 @@ 
            Submodules
 
            
-class FileCounter(**kwargs)[source]
            
+class FileCounter(**kwargs)[source]
 
            Bases: pymatgen.db.builders.core.Builder
            
 
            Count lines and characters in a file.
            
 
            Create new builder for threaded or multiprocess execution.
            
@@ -233,7 +233,7 @@ 
            Submodules
 
            
-class MaxValueBuilder(ncores=1)[source]
            
+class MaxValueBuilder(ncores=1)[source]
 
            Bases: pymatgen.db.builders.core.Builder
            
 
            Example of incremental builder that requires
 some custom logic for incremental case.
            
@@ -289,8 +289,9 @@ 
            Submodules
         
            
-  
            Table of Contents
            
-  
            
 
 
            
 
            
-exception DBError[source]
            
+exception DBError[source]
 
            Bases: Exception
            
 
            Generic database error.
            
 
            
 
 
            
 
            
-class Mark(collection=None, operation=None, field=None, pos=None)[source]
            
+class Mark(collection=None, operation=None, field=None, pos=None)[source]
 
            Bases: object
            
 
            The position in a collection for the last record that was
 processed by a given operation.
            
@@ -607,17 +607,17 @@ 
            Submodules
 
            
-FLD_FLD = 'field'
            
+FLD_FLD = 'field'
 
            
 
 
            
 
            
-FLD_MARK = 'mark'
            
+FLD_MARK = 'mark'
 
            
 
 
            
 
            
-FLD_OP = 'operation'
            
+FLD_OP = 'operation'
 
            
 
 
            
@@ -628,7 +628,7 @@ 
            Submodules
 
            
-classmethod from_dict(coll, d)[source]
            
+classmethod from_dict(coll, d)[source]
 
            Construct from dict
            
 
            
 
            Parameters
            
@@ -648,12 +648,12 @@ 
            Submodules
 
            
-property pos
            
+property pos
 
            
 
 
            
 
            
-property query
            
+property query
 
            A mongdb query expression to find all records with higher values
 for this mark’s fields in the collection.
            
 
            
@@ -687,7 +687,7 @@ 
            Submodules
 
            
-exception NoTrackingCollection[source]
            
+exception NoTrackingCollection[source]
 
            Bases: Exception
            
 
            Raised if no tracking collection is present,
 but some operation is requested on that collection.
            
@@ -695,29 +695,29 @@ 
            Submodules
 
            
-class Operation(value)[source]
            
+class Operation(value)[source]
 
            Bases: enum.Enum
            
 
            Enumeration of collection operations.
            
 
            
 
            
-build = 2
            
+build = 2
 
            
 
 
            
 
            
-copy = 1
            
+copy = 1
 
            
 
 
            
 
            
-other = 99
            
+other = 99
 
            
 
 
            
 
 
            
 
            
-class TrackedCollection(coll, operation=None, field=None)[source]
            
+class TrackedCollection(coll, operation=None, field=None)[source]
 
            Bases: object
            
 
            Wrapper on a pymongo collection to make `find’ operations start
 after the “tracking” mark.
            
@@ -758,7 +758,7 @@ 
            Submodules
 
            
-class TrackedQueryEngine(track_operation=None, track_field=None, **kwargs)[source]
            
+class TrackedQueryEngine(track_operation=None, track_field=None, **kwargs)[source]
 
            Bases: pymatgen.db.query_engine.QueryEngine, pymatgen.db.builders.incr.TrackingInterface
            
 
            A QueryEngine subclass that only examines records
 past the last ‘mark’ that was set for the
@@ -770,7 +770,7 @@ 
            Submodules
 
            
-property collection_name
            
+property collection_name
 
            Override base class to make this a tracked collection.
 See @collection_name.setter()
            
 
            
@@ -783,7 +783,7 @@ 
            Submodules
 
            
-property tracking
            
+property tracking
 
            Whether tracking is really enabled.
            
 
            
 
@@ -791,11 +791,11 @@ 
            Submodules
 
            
-class TrackingInterface[source]
            
+class TrackingInterface[source]
 
            Bases: object
            
 
            
 
            
-abstract set_mark()[source]
            
+abstract set_mark()[source]
 
            Set the mark to the current end of the collection. This is saved in the database
 so it is available for later operations.
            
 
            
@@ -804,7 +804,7 @@ 
            Submodules
 
            
-class UnTrackedQueryEngine(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', aliases_config=None, default_properties=None, query_post=None, result_post=None, connection=None, replicaset=None, **ignore)[source]
            
+class UnTrackedQueryEngine(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', aliases_config=None, default_properties=None, query_post=None, result_post=None, connection=None, replicaset=None, **ignore)[source]
 
            Bases: pymatgen.db.query_engine.QueryEngine, pymatgen.db.builders.incr.TrackingInterface
            
 
            A QE that has the interface for tracking, but does nothing for it.
 Allows for callers to do same operations regardless of whether tracking is
@@ -876,7 +876,7 @@ 
            Submodules
 
            
-class HasMeta(meta)[source]
            
+class HasMeta(meta)[source]
 
            Bases: object
            
 
            Mix-in class to handle metadata.
 Adds the ‘meta’ class attribute.
            
@@ -891,12 +891,12 @@ 
            Submodules
 
            
-FIELD_SEP = ','
            
+FIELD_SEP = ','
 
            
 
 
            
 
            
-KV_SEP = ':'
            
+KV_SEP = ':'
 
            
 
 
            
@@ -908,7 +908,7 @@ 
            Submodules
 
            
-class Scalar(typecode, optional=False, meta='')[source]
            
+class Scalar(typecode, optional=False, meta='')[source]
 
            Bases: pymatgen.db.builders.schema.HasMeta
            
 
            Create with new metadata (which may be empty).
 The metadata should be dict-like (i.e. __getitem__ and __setitem__) or
@@ -921,17 +921,17 @@ 
            Submodules
 
            
-JSTYPES = {'bool': 'boolean', 'date': 'string', 'datetime': 'string', 'float': 'number', 'int': 'integer', 'null': 'null', 'string': 'string'}
            
+JSTYPES = {'bool': 'boolean', 'date': 'string', 'datetime': 'string', 'float': 'number', 'int': 'integer', 'null': 'null', 'string': 'string'}
 
            
 
 
            
 
            
-TYPES = {'array': <function Scalar.<lambda>>, 'bool': <function Scalar.<lambda>>, 'date': <function _is_datetime>, 'datetime': <function _is_datetime>, 'float': <function Scalar.<lambda>>, 'int': <function Scalar.<lambda>>, 'null': <function Scalar.<lambda>>, 'object': <function Scalar.<lambda>>, 'string': <function Scalar.<lambda>>}
            
+TYPES = {'array': <function Scalar.<lambda>>, 'bool': <function Scalar.<lambda>>, 'date': <function _is_datetime>, 'datetime': <function _is_datetime>, 'float': <function Scalar.<lambda>>, 'int': <function Scalar.<lambda>>, 'null': <function Scalar.<lambda>>, 'object': <function Scalar.<lambda>>, 'string': <function Scalar.<lambda>>}
 
            
 
 
            
 
            
-property jstype
            
+property jstype
 
            Return JavaScript type.
            
 
            
 
@@ -939,7 +939,7 @@ 
            Submodules
 
            
-class Schema(schema, optional=False, meta='')[source]
            
+class Schema(schema, optional=False, meta='')[source]
 
            Bases: pymatgen.db.builders.schema.HasMeta
            
 
            Create with new metadata (which may be empty).
 The metadata should be dict-like (i.e. __getitem__ and __setitem__) or
@@ -952,17 +952,17 @@ 
            Submodules
 
            
-IS_DICT = 1
            
+IS_DICT = 1
 
            
 
 
            
 
            
-IS_LIST = 0
            
+IS_LIST = 0
 
            
 
 
            
 
            
-IS_SCALAR = 2
            
+IS_SCALAR = 2
 
            
 
 
            
@@ -989,26 +989,26 @@ 
            Submodules
 
            
-exception SchemaError[source]
            
+exception SchemaError[source]
 
            Bases: Exception
            
 
            Base class of all errors raised by schema creation or validation.
            
 
            
 
 
            
 
            
-exception SchemaParseError[source]
            
+exception SchemaParseError[source]
 
            Bases: pymatgen.db.builders.schema.SchemaError
            
 
            
 
 
            
 
            
-exception SchemaPathError[source]
            
+exception SchemaPathError[source]
 
            Bases: pymatgen.db.builders.schema.SchemaError
            
 
            
 
 
            
 
            
-exception SchemaTypeError(typename)[source]
            
+exception SchemaTypeError(typename)[source]
 
            Bases: pymatgen.db.builders.schema.SchemaError
            
 
            
 
@@ -1164,8 +1164,9 @@ 
            Submodules
         
            
-  
            Table of Contents
            
-  
              
@@ -115,7 +115,7 @@ 
            Submodules
 
            
-class VaspToDbTaskDrone(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', parse_dos=False, compress_dos=False, parse_projected_eigen=False, simulate_mode=False, additional_fields=None, update_duplicates=True, mapi_key=None, use_full_uri=True, runs=None)[source]
            
+class VaspToDbTaskDrone(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', parse_dos=False, compress_dos=False, parse_projected_eigen=False, simulate_mode=False, additional_fields=None, update_duplicates=True, mapi_key=None, use_full_uri=True, runs=None)[source]
 
            Bases: pymatgen.apps.borg.hive.AbstractDrone
            
 
            VaspToDbTaskDrone assimilates directories containing vasp input to
 inserted db tasks. This drone is meant ot be used with pymatgen’s
@@ -216,7 +216,7 @@ 
            Submodules
 
            
-classmethod from_dict(d)[source]
            
+classmethod from_dict(d)[source]
 
            
 
            Parameters
            
 
            d – Dict representation.
            
@@ -357,13 +357,13 @@ 
            Submodules
 
            
-exception ConfigurationFileError(filename, err)[source]
            
+exception ConfigurationFileError(filename, err)[source]
 
            Bases: Exception
            
 
            
 
 
            
 
            
-class DBConfig(config_file=None, config_dict=None)[source]
            
+class DBConfig(config_file=None, config_dict=None)[source]
 
            Bases: object
            
 
            Database configuration.
            
 
            Constructor.
            
@@ -384,27 +384,27 @@ 
            Submodules
 
            
-ALL_SETTINGS = ['host', 'port', 'database', 'collection', 'aliases']
            
+ALL_SETTINGS = ['host', 'port', 'database', 'collection', 'aliases']
 
            
 
 
            
 
            
-DEFAULT_FILE = 'db.json'
            
+DEFAULT_FILE = 'db.json'
 
            
 
 
            
 
            
-DEFAULT_PORT = 27017
            
+DEFAULT_PORT = 27017
 
            
 
 
            
 
            
-DEFAULT_SETTINGS = [('host', 'localhost'), ('port', 27017), ('database', 'vasp'), ('aliases', {})]
            
+DEFAULT_SETTINGS = [('host', 'localhost'), ('port', 27017), ('database', 'vasp'), ('aliases', {})]
 
            
 
 
            
 
            
-property collection
            
+property collection
 
            
 
 
            
@@ -415,33 +415,33 @@ 
            Submodules
 
            
-property dbname
            
+property dbname
 
            Name of the database.
            
 
            
 
 
            
 
            
-property host
            
+property host
 
            
 
 
            
 
            
-property password
            
+property password
 
            
 
 
            
 
            
-property port
            
+property port
 
            
 
 
            
 
            
-property settings
            
+property settings
 
            
 
 
            
 
            
-property user
            
+property user
 
            
 
 
            
@@ -500,7 +500,7 @@ 
            Submodules
 
            
-class ConfigGroup(qe_class=<class 'pymatgen.db.query_engine.QueryEngine'>)[source]
            
+class ConfigGroup(qe_class=<class 'pymatgen.db.query_engine.QueryEngine'>)[source]
 
            Bases: object
            
 
            Convenient storage and access to a group
 of database configurations.
            
@@ -508,7 +508,7 @@ 
            Submodules
 
            
-SEP = '.'
            
+SEP = '.'
 
            
 
 
            
@@ -618,13 +618,13 @@ 
            Submodules
 
            
-exception CreateQueryEngineError(cls, settings, err)[source]
            
+exception CreateQueryEngineError(cls, settings, err)[source]
 
            Bases: Exception
            
 
            
 
 
            
 
            
-class RegexDict[source]
            
+class RegexDict[source]
 
            Bases: dict
            
 
            Extend standard dict to include
 a function that finds values based on a
@@ -691,7 +691,7 @@ 
            Submodules
 
            
-class QueryEngine(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', aliases_config=None, default_properties=None, query_post=None, result_post=None, connection=None, replicaset=None, **ignore)[source]
            
+class QueryEngine(host='127.0.0.1', port=27017, database='vasp', user=None, password=None, collection='tasks', aliases_config=None, default_properties=None, query_post=None, result_post=None, connection=None, replicaset=None, **ignore)[source]
 
            Bases: object
            
 
            This class defines a QueryEngine interface to a Mongo Collection based on
 a set of aliases. This query engine also provides convenient translation
@@ -763,42 +763,42 @@ 
            Submodules
 
            
-ALIASES_CONFIG_KEY = 'aliases_config'
            
+ALIASES_CONFIG_KEY = 'aliases_config'
 
            
 
 
            
 
            
-COLLECTION_KEY = 'collection'
            
+COLLECTION_KEY = 'collection'
 
            
 
 
            
 
            
-DB_KEY = 'database'
            
+DB_KEY = 'database'
 
            
 
 
            
 
            
-HOST_KEY = 'host'
            
+HOST_KEY = 'host'
 
            
 
 
            
 
            
-PASSWORD_KEY = 'password'
            
+PASSWORD_KEY = 'password'
 
            
 
 
            
 
            
-PORT_KEY = 'port'
            
+PORT_KEY = 'port'
 
            
 
 
            
 
            
-USER_KEY = 'user'
            
+USER_KEY = 'user'
 
            
 
 
            
 
            
-aliases = None
            
+aliases = None
 
            See aliases arg to constructor
            
 
            
 
@@ -810,18 +810,18 @@ 
            Submodules
 
            
-property collection_name
            
+property collection_name
 
            
 
 
            
 
            
-default_criteria = None
            
+default_criteria = None
 
            See default_criteria arg to constructor
            
 
            
 
 
            
 
            
-default_properties = None
            
+default_properties = None
 
            See default_properties arg to constructor
            
 
            
 
@@ -833,7 +833,7 @@ 
            Submodules
 
            
-static from_config(config_file, use_admin=False)[source]
            
+static from_config(config_file, use_admin=False)[source]
 
            Initialize a QueryEngine from a JSON config file generated using mgdb
 init.
            
 
            
@@ -981,13 +981,13 @@ 
            Submodules
 
            
-query_post = None
            
+query_post = None
 
            See query_post arg to constructor
            
 
            
 
 
            
 
            
-result_post = None
            
+result_post = None
 
            See result_post arg to constructor
            
 
            
 
@@ -1028,14 +1028,14 @@ 
            Submodules
 
            
-exception QueryError[source]
            
+exception QueryError[source]
 
            Bases: Exception
            
 
            Exception class for errors occuring during queries.
            
 
            
 
 
            
 
            
-class QueryListResults(prop_dict, result_cursor, postprocess=None)[source]
            
+class QueryListResults(prop_dict, result_cursor, postprocess=None)[source]
 
            Bases: pymatgen.db.query_engine.QueryResults
            
 
            Set of QueryResults on a list instead of a MongoDB cursor.
            
 
            Constructor.
            
@@ -1058,7 +1058,7 @@ 
            Submodules
 
            
-class QueryResults(prop_dict, result_cursor, postprocess=None)[source]
            
+class QueryResults(prop_dict, result_cursor, postprocess=None)[source]
 
            Bases: collections.abc.Iterable
            
 
            Iterable wrapper for results from QueryEngine.
 Like pymongo’s cursor, this object should generally not be instantiated,
@@ -1096,7 +1096,7 @@ 
            Submodules
 
            
-class MongoJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
            
+class MongoJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
 
            Bases: json.encoder.JSONEncoder
            
 
            Constructor for JSONEncoder, with sensible defaults.
            
 
            If skipkeys is false, then it is a TypeError to attempt
@@ -1222,8 +1222,9 @@ 
            Submodules
         
            
-  
            Table of Contents
            
-  
            
@@ -247,7 +247,7 @@ 
            Submodules
 
            
-class DiffFormatter(meta, key=None)[source]
            
+class DiffFormatter(meta, key=None)[source]
 
            Bases: object
            
 
            Base class for formatting a ‘diff’ report.
            
 
            Constructor.
            
@@ -264,7 +264,7 @@ 
            Submodules
 
            
-TITLE = 'Materials Project Database Diff Report'
            
+TITLE = 'Materials Project Database Diff Report'
 
            
 
 
            
@@ -322,7 +322,7 @@ 
            Submodules
 
            
-class DiffHtmlFormatter(meta, url=None, email_mode=False, **kwargs)[source]
            
+class DiffHtmlFormatter(meta, url=None, email_mode=False, **kwargs)[source]
 
            Bases: pymatgen.db.vv.report.DiffFormatter
            
 
            Format an HTML diff report.
            
 
            Constructor.
            
@@ -336,12 +336,12 @@ 
            Submodules
 
            
-DIFF_CSS = ['.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
            
+DIFF_CSS = ['.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
 
            
 
 
            
 
            
-css = ["html { font-family: 'Helvetica Neue', Helvetica, Arial, sans-serif; }", 'body { margin: 2em;}', 'table { margin-top: 1em; clear: both; border: 0;}', 'dl, dt, dd { float: left; }', 'dl, dt { clear: both; }', 'dt { width: 8em; font-weight: 700; }', 'dd { width: 32em; }', 'tr:nth-child(even) { background-color: #E9E9E9; }', 'tr:nth-child(odd) { background-color: #E9E9E9; }', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: black; margin: 0; font-weight: 300;}', 'h1, h2, h3 { clear: both; margin: 0; padding: 0; }', 'h1 { font-size: 18; color: rgb(44, 62, 80); }', 'h2 { font-size: 14; color: black; }', '.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
            
+css = ["html { font-family: 'Helvetica Neue', Helvetica, Arial, sans-serif; }", 'body { margin: 2em;}', 'table { margin-top: 1em; clear: both; border: 0;}', 'dl, dt, dd { float: left; }', 'dl, dt { clear: both; }', 'dt { width: 8em; font-weight: 700; }', 'dd { width: 32em; }', 'tr:nth-child(even) { background-color: #E9E9E9; }', 'tr:nth-child(odd) { background-color: #E9E9E9; }', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: black; margin: 0; font-weight: 300;}', 'h1, h2, h3 { clear: both; margin: 0; padding: 0; }', 'h1 { font-size: 18; color: rgb(44, 62, 80); }', 'h2 { font-size: 14; color: black; }', '.header {padding: 5px; margin: 0 5px;}', '.header h1 {color: #165F4B; font-size: 20; text-align: left; margin-left: 20px;}', '.header p {color: #666666; margin-left: 20px; height: 12px;}', '.header p em {color: #4169E1; font-style: normal;}', '.content {padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3;}', '.content h2 {color: #2C3E50; font-size: 16px;}', '.empty { font-size: 14px; font-style: italic;}', '.section {padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px;}', '.section div {margin-left: 10px;}', '.section table {margin-left: 5px;}', 'tr:nth-child(even) { background-color: white; }', 'tr:nth-child(odd) { background-color: #F5F5F5; }', 'tr:nth-child(1) { background-color: #778899; font-weight: 500;}', 'th, td {padding: 0.2em 0.5em;}', 'th { text-align: left;  color: white; margin: 0;}', '.fixed { font-family: Consolas, monaco, monospace; }']
 
            
 
 
            
@@ -365,14 +365,14 @@ 
            Submodules
 
            
-styles = {'content': {'_': 'padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3', 'h2': 'color: #2C3E50; font-size: 16px', 'section': 'padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px'}, 'header': {'em': 'color: #4169E1; font-style: normal', 'h1': 'color: #165F4B; font-size: 20; text-align: left; margin-left: 20px', 'p': 'color: #666666; margin-left: 20px; height: 12px'}, 'table': {'table': 'margin-top: 1em; clear: both; border: 0', 'td': 'padding: 0.2em 0.5em', 'th': 'text-align: left;  color: white; margin: 0; padding: 0.2em 0.5em', 'tr1': 'background-color: #778899; font-weight: 500', 'tr_even': 'background-color: white', 'tr_odd': 'background-color: #F5F5F5'}}
            
+styles = {'content': {'_': 'padding: 15px; padding-top: 0px; margin: 0; background-color: #F3F3F3', 'h2': 'color: #2C3E50; font-size: 16px', 'section': 'padding: 5px; margin: 10px; background-color: #E2E2E2; border-radius: 5px'}, 'header': {'em': 'color: #4169E1; font-style: normal', 'h1': 'color: #165F4B; font-size: 20; text-align: left; margin-left: 20px', 'p': 'color: #666666; margin-left: 20px; height: 12px'}, 'table': {'table': 'margin-top: 1em; clear: both; border: 0', 'td': 'padding: 0.2em 0.5em', 'th': 'text-align: left;  color: white; margin: 0; padding: 0.2em 0.5em', 'tr1': 'background-color: #778899; font-weight: 500', 'tr_even': 'background-color: white', 'tr_odd': 'background-color: #F5F5F5'}}
 
            
 
 
            
 
 
            
 
            
-class DiffJsonFormatter(meta, pretty=False, **kwargs)[source]
            
+class DiffJsonFormatter(meta, pretty=False, **kwargs)[source]
 
            Bases: pymatgen.db.vv.report.DiffFormatter
            
 
            Constructor.
            
 
            
@@ -385,7 +385,7 @@ 
            Submodules
 
            
-class Encoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
            
+class Encoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
 
            Bases: json.encoder.JSONEncoder
            
 
            Constructor for JSONEncoder, with sensible defaults.
            
 
            If skipkeys is false, then it is a TypeError to attempt
@@ -468,7 +468,7 @@ 
            Submodules
 
            
-class DiffTextFormatter(meta, key=None)[source]
            
+class DiffTextFormatter(meta, key=None)[source]
 
            Bases: pymatgen.db.vv.report.DiffFormatter
            
 
            Format a plain-text diff report.
            
 
            Constructor.
            
@@ -501,7 +501,7 @@ 
            Submodules
 
            
-class Emailer(sender='me@localhost', recipients=('you@remote.host'), subject='Report', server='localhost', port=None, **kwargs)[source]
            
+class Emailer(sender='me@localhost', recipients=('you@remote.host',), subject='Report', server='localhost', port=None, **kwargs)[source]
 
            Bases: pymatgen.db.vv.util.DoesLogging
            
 
            Send a report to an email recipient.
            
 
            Send reports as email.
            
@@ -544,14 +544,14 @@ 
            Submodules
 
            
-property subject
            
+property subject
 
            
 
 
            
 
 
            
 
            
-class HTMLFormatter(line_sep='\n', id_column=0, css=None)[source]
            
+class HTMLFormatter(line_sep='\n', id_column=0, css=None)[source]
 
            Bases: object
            
 
            Format a report as HTML.
            
 
            
@@ -563,7 +563,7 @@ 
            Submodules
 
            
-class Header(title='')[source]
            
+class Header(title='')[source]
 
            Bases: object
            
 
            Base header class.
            
 
            
@@ -585,7 +585,7 @@ 
            Submodules
 
            
-class JSONFormatter(id_column=0, indent=2)[source]
            
+class JSONFormatter(id_column=0, indent=2)[source]
 
            Bases: object
            
 
            Format a report as JSON.
            
 
            
@@ -597,7 +597,7 @@ 
            Submodules
 
            
-class MarkdownFormatter(id_column=0)[source]
            
+class MarkdownFormatter(id_column=0)[source]
 
            Bases: object
            
 
            Format a report as markdown
            
 
            
@@ -609,7 +609,7 @@ 
            Submodules
 
            
-class Report(header)[source]
            
+class Report(header)[source]
 
            Bases: object
            
 
            Create blank report, with a header.
            
 
            
@@ -624,7 +624,7 @@ 
            Submodules
 
            
-property header
            
+property header
 
            
 
 
            
@@ -636,20 +636,20 @@ 
            Submodules
 
            
-exception ReportBackupError[source]
            
+exception ReportBackupError[source]
 
            Bases: Exception
            
 
            
 
 
            
 
            
-class ReportHeader(title='')[source]
            
+class ReportHeader(title='')[source]
 
            Bases: pymatgen.db.vv.report.Header
            
 
            Header for entire report.
            
 
            
 
 
            
 
            
-class ReportJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
            
+class ReportJSONEncoder(*, skipkeys=False, ensure_ascii=True, check_circular=True, allow_nan=True, sort_keys=False, indent=None, separators=None, default=None)[source]
 
            Bases: pymatgen.db.util.MongoJSONEncoder
            
 
            Constructor for JSONEncoder, with sensible defaults.
            
 
            If skipkeys is false, then it is a TypeError to attempt
@@ -705,7 +705,7 @@ 
            Submodules
 
            
-class ReportSection(header, body=None)[source]
            
+class ReportSection(header, body=None)[source]
 
            Bases: pymatgen.db.vv.report.Report
            
 
            Section within a report, with data.
            
 
            Create new report section, initialized with header and body.
            
@@ -719,21 +719,21 @@ 
            Submodules
 
            
-property body
            
+property body
 
            
 
 
            
 
 
            
 
            
-class SectionHeader(title='')[source]
            
+class SectionHeader(title='')[source]
 
            Bases: pymatgen.db.vv.report.Header
            
 
            Header for one section of a report.
            
 
            
 
 
            
 
            
-class Table(colnames)[source]
            
+class Table(colnames)[source]
 
            Bases: object
            
 
            Table of values.
            
 
            
@@ -743,22 +743,22 @@ 
            Submodules
 
            
-property column_names
            
+property column_names
 
            
 
 
            
 
            
-property column_widths
            
+property column_widths
 
            
 
 
            
 
            
-property ncol
            
+property ncol
 
            
 
 
            
 
            
-property nrow
            
+property nrow
 
            
 
 
            
@@ -768,7 +768,7 @@ 
            Submodules
 
            
-property values
            
+property values
 
            
 
 
            
@@ -784,7 +784,7 @@ 
            Submodules
 
            
-class DoesLogging(name=None)[source]
            
+class DoesLogging(name=None)[source]
 
            Bases: object
            
 
            Mix-in class that creates the attribute ‘log’, setting its qualified
 name to the name of the module and class.
            
@@ -792,13 +792,13 @@ 
            Submodules
 
            
-class ElapsedTime[source]
            
+class ElapsedTime[source]
 
            Bases: object
            
 
            
 
 
            
 
            
-class JsonWalker(value_transform=None, dict_transform=None)[source]
            
+class JsonWalker(value_transform=None, dict_transform=None)[source]
 
            Bases: object
            
 
            Walk a dict, transforming.
 Used for JSON formatting.
            
@@ -813,7 +813,7 @@ 
            Submodules
 
            
-static dict_expand(o)[source]
            
+static dict_expand(o)[source]
 
            Expand keys in a dict with ‘.’ in them into
 sub-dictionaries, e.g.
            
 
            {‘a.b.c’: ‘foo’} ==> {‘a’: {‘b’: {‘c’: ‘foo’}}}
            
@@ -821,7 +821,7 @@ 
            Submodules
 
            
-static value_json(o)[source]
            
+static value_json(o)[source]
 
            Apply as_json() method on object to get value,
 otherwise return object itself as the value.
            
 
            
@@ -836,7 +836,7 @@ 
            Submodules
 
            
-class Timing(name='event', elapsed=None, log=None, level=10, **kwargs)[source]
            
+class Timing(name='event', elapsed=None, log=None, level=10, **kwargs)[source]
 
            Bases: object
            
 
            Perform and report timings using the ‘with’ keyword.
            
 
            
@@ -851,7 +851,7 @@ 
            Submodules
 
            
-class YamlConfig(option_strings, dest, nargs=None, const=None, default=None, type=None, choices=None, required=False, help=None, metavar=None)[source]
            
+class YamlConfig(option_strings, dest, nargs=None, const=None, default=None, type=None, choices=None, required=False, help=None, metavar=None)[source]
 
            Bases: argparse.Action
            
 
            Populate arguments with YAML file contents.
            
 
            
@@ -924,7 +924,7 @@ 
            Submodules
 
            
-class ConstraintSpec(spec)[source]
            
+class ConstraintSpec(spec)[source]
 
            Bases: pymatgen.db.vv.util.DoesLogging
            
 
            Specification of a set of constraints for a collection.
            
 
            Create specification from a configuration.
            
@@ -938,33 +938,33 @@ 
            Submodules
 
            
-CONSTRAINT_SECT = 'constraints'
            
+CONSTRAINT_SECT = 'constraints'
 
            
 
 
            
 
            
-FILTER_SECT = 'filter'
            
+FILTER_SECT = 'filter'
 
            
 
 
            
 
            
-SAMPLE_SECT = 'sample'
            
+SAMPLE_SECT = 'sample'
 
            
 
 
            
 
 
            
 
            
-class ConstraintSpecSection(fltr, constraints, sample)[source]
            
+class ConstraintSpecSection(fltr, constraints, sample)[source]
 
            Bases: object
            
 
            
 
            
-property constraints
            
+property constraints
 
            
 
 
            
 
            
-property filters
            
+property filters
 
            
 
 
            
@@ -974,14 +974,14 @@ 
            Submodules
 
            
-property sampler
            
+property sampler
 
            
 
 
            
 
 
            
 
            
-class ConstraintViolation(constraint, value, expected)[source]
            
+class ConstraintViolation(constraint, value, expected)[source]
 
            Bases: object
            
 
            A single constraint violation, with no metadata.
            
 
            Create new constraint violation
            
@@ -992,29 +992,29 @@ 
            Submodules
 
            
-property expected_value
            
+property expected_value
 
            
 
 
            
 
            
-property field
            
+property field
 
            
 
 
            
 
            
-property got_value
            
+property got_value
 
            
 
 
            
 
            
-property op
            
+property op
 
            
 
 
            
 
 
            
 
            
-class ConstraintViolationGroup[source]
            
+class ConstraintViolationGroup[source]
 
            Bases: object
            
 
            A group of constraint violations with metadata.
            
 
            Create an empty object.
            
@@ -1039,13 +1039,13 @@ 
            Submodules
 
            
-exception DBError[source]
            
+exception DBError[source]
 
            Bases: Exception
            
 
            
 
 
            
 
            
-class NullConstraintViolation[source]
            
+class NullConstraintViolation[source]
 
            Bases: pymatgen.db.vv.validate.ConstraintViolation
            
 
            Empty constraint violation, for when there are no constraints.
            
 
            Create new constraint violation
            
@@ -1058,12 +1058,12 @@ 
            Submodules
 
            
-class ProgressMeter(num, fmt)[source]
            
+class ProgressMeter(num, fmt)[source]
 
            Bases: object
            
 
            Simple progress tracker
            
 
            
 
            
-property count
            
+property count
 
            
 
 
            
@@ -1080,7 +1080,7 @@ 
            Submodules
 
            
-class Projection[source]
            
+class Projection[source]
 
            Bases: object
            
 
            Fields on which to project the query results.
            
 
            
@@ -1118,7 +1118,7 @@ 
            Submodules
 
            
-class PythonMethod(text)[source]
            
+class PythonMethod(text)[source]
 
            Bases: object
            
 
            Encapsulate an external Python method that will be run on our target
 MongoDB collection to perform arbitrary types of validation.
            
@@ -1130,18 +1130,18 @@ 
            Submodules
 
            
-BAD_CONSTRAINT_ERR = 'Invalid constraint (must be: @<method> [<param> ..])'
            
+BAD_CONSTRAINT_ERR = 'Invalid constraint (must be: @<method> [<param> ..])'
 
            
 
 
            
 
            
-CANNOT_COMBINE_ERR = 'Call to a Python method cannot be combined '
            
+CANNOT_COMBINE_ERR = 'Call to a Python method cannot be combined '
 
            with any other constraints
            
 
            
 
 
            
 
            
-classmethod constraint_is_method(text)[source]
            
+classmethod constraint_is_method(text)[source]
 
            Check from the text of the constraint whether it is
 a Python method, as opposed to a ‘normal’ constraint.
            
 
            
@@ -1155,7 +1155,7 @@ 
            Submodules
 
            
-class Sampler(min_items=0, max_items=1000000000.0, p=1.0, distrib=1, **kw)[source]
            
+class Sampler(min_items=0, max_items=1000000000.0, p=1.0, distrib=1, **kw)[source]
 
            Bases: pymatgen.db.vv.util.DoesLogging
            
 
            Randomly sample a proportion of the full collection.
            
 
            Create new parameterized sampler.
            
@@ -1174,22 +1174,22 @@ 
            Submodules
 
            
-DEFAULT_DIST = 1
            
+DEFAULT_DIST = 1
 
            
 
 
            
 
            
-DIST_CODES = {'uniform': 1}
            
+DIST_CODES = {'uniform': 1}
 
            
 
 
            
 
            
-DIST_RUNIF = 1
            
+DIST_RUNIF = 1
 
            
 
 
            
 
            
-property is_empty
            
+property is_empty
 
            
 
 
            
@@ -1221,12 +1221,12 @@ 
            Submodules
 
            
-class Validator(max_violations=50, max_dberrors=10, aliases=None, add_exists=False)[source]
            
+class Validator(max_violations=50, max_dberrors=10, aliases=None, add_exists=False)[source]
 
            Bases: pymatgen.db.vv.util.DoesLogging
            
 
            Validate a collection.
            
 
            
 
            
-class SectionParts(cond, body, sampler, report_fields)[source]
            
+class SectionParts(cond, body, sampler, report_fields)[source]
 
            Bases: object
            
 
            Encapsulate the tuple of information for each section of filters, constraints,
 etc. within a collection.
            
@@ -1297,7 +1297,7 @@ 
            Submodules
 
            
-exception ValidatorSyntaxError(target, desc)[source]
            
+exception ValidatorSyntaxError(target, desc)[source]
 
            Bases: Exception
            
 
            Syntax error in configuration of Validator
            
 
            
@@ -1342,8 +1342,9 @@ 
            Submodules
         
            
-  
            Table of Contents
            
-  
              
@@ -48,8 +48,8 @@ 
            Navigation
            
         
            
           
            
             
-  
            
-
            pymatgen namespace
            
+  
            
+
            pymatgen namespace
            
 
            
 
            Subpackages
            
 
            
@@ -120,14 +120,16 @@ 
            Subpackages
         
            
-  
            Table of Contents
            
-  
              
@@ -55,13 +55,14 @@ 
            Navigation
            
             
   
            Search
            
   
-  
            
-  
+  
   
   
   
            
@@ -71,7 +72,7 @@ 
            Search
            
   
   
   
            
-    
+    
     
     
   
            
diff --git a/docs/searchindex.js b/docs/searchindex.js
index 271ad18..105eedd 100644
--- a/docs/searchindex.js
+++ b/docs/searchindex.js
@@ -1 +1 @@
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\ No newline at end of file
diff --git a/docs_rst/pymatgen.rst b/docs_rst/pymatgen.rst
index 601cd54..bca3246 100644
--- a/docs_rst/pymatgen.rst
+++ b/docs_rst/pymatgen.rst
@@ -1,6 +1,8 @@
 pymatgen namespace
 ==================
 
+.. py:module:: pymatgen
+
 Subpackages
 -----------
 
diff --git a/pymatgen/db/__init__.py b/pymatgen/db/__init__.py
index 188c23e..1bf7a87 100644
--- a/pymatgen/db/__init__.py
+++ b/pymatgen/db/__init__.py
@@ -11,7 +11,7 @@
 
 __author__ = "Shyue Ping Ong, Dan Gunter"
 __date__ = "Jul 22 2017"
-__version__ = "2021.5.28"
+__version__ = "2022.3.17"
 
 
 from .query_engine import QueryEngine
@@ -30,4 +30,4 @@ def _load_mgdb_settings():
     return d
 
 
-SETTINGS = _load_mgdb_settings()
+SETTINGS = _load_mgdb_settings()
\ No newline at end of file
diff --git a/setup.py b/setup.py
index b5f2e60..40c2093 100644
--- a/setup.py
+++ b/setup.py
@@ -11,7 +11,7 @@
 setup(
     name="pymatgen-db",
     packages=find_namespace_packages(include=["pymatgen.*"]),
-    version="2021.5.28",
+    version="2022.3.17",
     setup_requires=["numpy"],
     install_requires=["pymatgen>=2022.0.3", "monty>=0.9.6", "pymongo>=2.8", "smoqe"],
     extras_require={