From 796be408201bc289adb44c655b608c867bdae3ae Mon Sep 17 00:00:00 2001 From: Bas van Beek Date: Mon, 19 Sep 2022 13:49:37 +0200 Subject: [PATCH] BLD: Bump the minimum QMFlows version to 0.12.0 --- CAT/jobs.py | 2 +- setup.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CAT/jobs.py b/CAT/jobs.py index 750cf551..e67ba32c 100644 --- 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 index 66e72f29..959e90b3 100644 --- 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',