bug fix nmr_parsing return None

nanotech-empa · Sep 25, 2024 · 6a7a3bf · 6a7a3bf
1 parent ef3cc1a
commit 6a7a3bf
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Showing 3 changed files with 5 additions and 5 deletions.
diff --git a/aiida_gaussian/parsers/gaussian.py b/aiida_gaussian/parsers/gaussian.py
@@ -217,7 +217,7 @@ def _parse_nmr(self, log_file_string):
         """
 
         if "Magnetic shielding tensor" not in log_file_string:
-            return
+            return {}
 
         sigma = []
 

diff --git a/examples/example_04_nmr_nics.py b/examples/example_04_nmr_nics.py
@@ -8,7 +8,7 @@
 import click
 from aiida.common import NotExistent
 from aiida.engine import run_get_node
-from aiida.orm import Code, Dict, StructureData
+from aiida import orm
 from aiida.plugins import CalculationFactory
 
 GaussianCalculation = CalculationFactory("gaussian")
@@ -22,12 +22,12 @@ def example_nmr_nics(gaussian_code):
     """
 
     # structure
-    structure = StructureData(ase=ase.io.read("./napthalene_nics.xyz"))
+    structure = orm.StructureData(ase=ase.io.read("./naphthalene_nics.xyz"))
 
     num_cores = 1
     memory_mb = 300
 
-    parameters = Dict(
+    parameters = orm.Dict(
         {
             "link0_parameters": {
                 "%chk": "aiida.chk",
@@ -79,7 +79,7 @@ def example_nmr_nics(gaussian_code):
 def cli(codelabel):
     """Click interface"""
     try:
-        code = Code.get_from_string(codelabel)
+        code = orm.load_code(codelabel)
     except NotExistent:
         print(f"The code '{codelabel}' does not exist")
         sys.exit(1)

diff --git a/examples/napthalene_nics.xyz → examples/naphthalene_nics.xyz b/examples/napthalene_nics.xyz → examples/naphthalene_nics.xyz
-Original file line number
+Diff line change
@@ Expand Up / @@ -217,7 +217,7 @@ def _parse_nmr(self, log_file_string): @@
             """
             if "Magnetic shielding tensor" not in log_file_string:
-                return
+                return {}
             sigma = []
@@ Expand Down @@