update to v0.4.5

hackingmaterials · May 15, 2017 · 6faab0e · 6faab0e
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diff --git a/atomate/__init__.py b/atomate/__init__.py
@@ -1 +1 @@
-__version__ = "0.4.4"
+__version__ = "0.4.5"
diff --git a/docs/atomate.common.firetasks.rst b/docs/atomate.common.firetasks.rst
@@ -27,6 +27,14 @@ atomate.common.firetasks.parse_outputs module
     :undoc-members:
     :show-inheritance:
 
+atomate.common.firetasks.run_calc module
+----------------------------------------
+
+.. automodule:: atomate.common.firetasks.run_calc
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 
 Module contents
 ---------------

diff --git a/docs/atomate.common.firetasks.tests.rst b/docs/atomate.common.firetasks.tests.rst
@@ -12,6 +12,14 @@ atomate.common.firetasks.tests.test_glue_tasks module
     :undoc-members:
     :show-inheritance:
 
+atomate.common.firetasks.tests.test_parse_outputs module
+--------------------------------------------------------
+
+.. automodule:: atomate.common.firetasks.tests.test_parse_outputs
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 
 Module contents
 ---------------

diff --git a/docs/atomate.vasp.builders.rst b/docs/atomate.vasp.builders.rst
@@ -44,6 +44,14 @@ atomate.vasp.builders.fix_tasks module
     :undoc-members:
     :show-inheritance:
 
+atomate.vasp.builders.materials_descriptor module
+-------------------------------------------------
+
+.. automodule:: atomate.vasp.builders.materials_descriptor
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 atomate.vasp.builders.materials_ehull module
 --------------------------------------------
 

diff --git a/docs/atomate.vasp.firetasks.rst b/docs/atomate.vasp.firetasks.rst
@@ -1,6 +1,13 @@
 atomate.vasp.firetasks package
 ==============================
 
+Subpackages
+-----------
+
+.. toctree::
+
+    atomate.vasp.firetasks.tests
+
 Submodules
 ----------
 

diff --git a/docs/atomate.vasp.firetasks.tests.rst b/docs/atomate.vasp.firetasks.tests.rst
@@ -0,0 +1,30 @@
+atomate.vasp.firetasks.tests package
+====================================
+
+Submodules
+----------
+
+atomate.vasp.firetasks.tests.test_copy module
+---------------------------------------------
+
+.. automodule:: atomate.vasp.firetasks.tests.test_copy
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+atomate.vasp.firetasks.tests.test_write_vasp module
+---------------------------------------------------
+
+.. automodule:: atomate.vasp.firetasks.tests.test_write_vasp
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
+
+Module contents
+---------------
+
+.. automodule:: atomate.vasp.firetasks.tests
+    :members:
+    :undoc-members:
+    :show-inheritance:
diff --git a/docs/atomate.vasp.tests.rst b/docs/atomate.vasp.tests.rst
@@ -4,14 +4,6 @@ atomate.vasp.tests package
 Submodules
 ----------
 
-atomate.vasp.tests.test_copy module
------------------------------------
-
-.. automodule:: atomate.vasp.tests.test_copy
-    :members:
-    :undoc-members:
-    :show-inheritance:
-
 atomate.vasp.tests.test_drones module
 -------------------------------------
 
@@ -36,22 +28,6 @@ atomate.vasp.tests.test_vasp_powerups module
     :undoc-members:
     :show-inheritance:
 
-atomate.vasp.tests.test_vasp_workflows module
----------------------------------------------
-
-.. automodule:: atomate.vasp.tests.test_vasp_workflows
-    :members:
-    :undoc-members:
-    :show-inheritance:
-
-atomate.vasp.tests.test_write_vasp module
------------------------------------------
-
-.. automodule:: atomate.vasp.tests.test_write_vasp
-    :members:
-    :undoc-members:
-    :show-inheritance:
-
 
 Module contents
 ---------------

diff --git a/docs/atomate.vasp.workflows.tests.rst b/docs/atomate.vasp.workflows.tests.rst
@@ -36,6 +36,14 @@ atomate.vasp.workflows.tests.test_raman_workflow module
     :undoc-members:
     :show-inheritance:
 
+atomate.vasp.workflows.tests.test_vasp_workflows module
+-------------------------------------------------------
+
+.. automodule:: atomate.vasp.workflows.tests.test_vasp_workflows
+    :members:
+    :undoc-members:
+    :show-inheritance:
+
 
 Module contents
 ---------------

diff --git a/docs/changelog.rst b/docs/changelog.rst
@@ -2,6 +2,15 @@
 atomate Changelog
 ====================
 
+**v0.4.5**
+
+* *extensive* code review, code cleanup, and improved code docs - with some minor name refactoring
+* new builders: dielectric, structureanalysis (currently gives dimensionality of structure)
+* rewrite powerups as in-place with cleaner syntax
+* improved installation tutorial (B. Bocklund)
+* improve/fix/reorganize some unit tests
+* bug fixes (A. Jain, H. Tang, K. Mathew, B. Bocklund)
+
 **v0.4.4**
 
 * NEB workflow (H. Tang)

diff --git a/setup.py b/setup.py
@@ -9,7 +9,7 @@
 if __name__ == "__main__":
     setup(
         name='atomate',
-        version='0.4.4',
+        version='0.4.5',
         description='atomate has implementations of FireWorks workflows for '
                     'Materials Science',
         long_description=open(os.path.join(module_dir, 'README.rst')).read(),