Merge pull request #260 from nlesc-nano/qmflows

BLD: Bump the minimum QMFlows version to 0.12.0
nlesc-nano · Sep 19, 2022 · 8ede8ae · 8ede8ae
2 parents 189d46b + 796be40
commit 8ede8ae
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diff --git a/CAT/jobs.py b/CAT/jobs.py
@@ -64,7 +64,7 @@ def get_main_molecule(self) -> Optional[Molecule]:
 @add_to_class(Cp2kResults)
 def get_frequencies(self, unit: str = "cm-1") -> np.ndarray:
     file = self['cp2k-VIBRATIONS-1.mol']
-    return qmflows.parsers.cp2KParser.get_cp2k_freq(file, unit=unit)
+    return qmflows.parsers.cp2k.get_cp2k_freq(file, unit=unit)
 
 
 def _xyz_to_mol(filename: str) -> Molecule:

diff --git a/setup.py b/setup.py
@@ -99,7 +99,7 @@
         'plams>=1.5.1',
         'contextlib2>=0.6.0; python_version=="3.6"',
         'typing-extensions>=3.7.4.3',
-        'qmflows>=0.11.0',
+        'qmflows>=0.12.0',
         'rdkit>=2018.03.1; python_version>="3.7"',
         'rdkit-pypi>=2018.03.1; python_version=="3.6"',
         'packaging>=1.16.8',