doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
https://doyle-lab-ucla.github.io/auto-qchem/
GNU General Public License v3.0
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dependency issue that involves python 3.7, openbabel 2.4 and numpy 1.21 #17

Closed beef-broccoli closed 1 year ago

beef-broccoli commented 1 year ago

vulnerability issue with numpy 1.21, 1.22 recommended, which requires python >=3.8

however, openbabel 2.4 seems to be more stable than openbabel 3.x. openbabel 2.4 appears to work only with python <= 3.7

Set python to >= 3.7 for now. In the future, might update to python >=3.8, which requires the use of openbabel 3.x, which needs more testing on stability.

beef-broccoli commented 1 year ago

20 v1.3.0 support Python 3.8, although not extensively tested