Minor fix ams parser (#268)

* Minor fix ams parser * Linting fix
nomad-coe · Dec 12, 2024 · 6e57d16 · 6e57d16
1 parent 84fed5d
commit 6e57d16
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Showing 3 changed files with 8 additions and 8 deletions.
diff --git a/electronicparsers/ams/parser.py b/electronicparsers/ams/parser.py
@@ -1116,7 +1116,7 @@ def parse(self, key=None):
         nspin = general.get('nspin', 1)
         xc_functional = {}
         if (ldapot := general.get('ldapot')) is not None:
-            xc_functional['LDA'] = self._ldapot.get(ldapot)
+            xc_functional['LDA'] = self._ldapot.get(ldapot, '')
         if ggapot := general.get('ggapot', '').strip():
             xc_functional['GGA'] = ggapot
         if mgga := general.get('MetaGGAConfig', {}).get('metagga', '').strip():

diff --git a/electronicparsers/castep/parser.py b/electronicparsers/castep/parser.py
@@ -290,9 +290,9 @@ def add_unit(val):
                 elif line and last_parameter:
                     last_parameter[1].append(add_unit(line.strip()))
 
-            for key in title.keys():
-                for sub_key, val in title[key].items():
-                    title[key][sub_key] = val[0] if len(val) == 1 else val
+            for key, tval in title.items():
+                for sub_key, val in tval.items():
+                    tval[sub_key] = val[0] if len(val) == 1 else val
 
             return title
 

diff --git a/electronicparsers/quantumespresso/parser.py b/electronicparsers/quantumespresso/parser.py
@@ -3207,11 +3207,11 @@ def parse_configuration(calculation):
             'damped_dynamics': 'geometry_optimization',
             'vcs_wentzcovitch_damped_minimization': 'geometry_optimization',
         }
-        for method in methods:
-            sampling = run.get(method)
+        for key, val in methods.items():
+            sampling = run.get(key)
             if sampling is not None:
-                self.sampling_method = methods[method]
-                if method.startswith('vcs') and sampling.get('dynamics') is not None:
+                self.sampling_method = val
+                if key.startswith('vcs') and sampling.get('dynamics') is not None:
                     self.sampling_method = 'molecular_dynamics'
                 for calculation in sampling.get('self_consistent', []):
                     parse_configuration(calculation)