MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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overhaul psi4 detection parsing #418

Closed loriab closed 1 year ago

loriab commented 1 year ago

Description

The existing psi4 detection has worked great when psi4 is in order and conda environments prevail, but #389 and #292 show that if something is set up a little wrong with psi4, then everything devolves into an IndexError with the existing psi4 detection.

This PR improves matters by

Hopefully this will be more robust. closes #389 closes #391 closes #292

Changelog description

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #418 (a0ce68a) into master (034fd1a) will decrease coverage by 0.17%. Report is 2 commits behind head on master. The diff coverage is 28.00%.

Additional details and impacted files
loriab commented 1 year ago

Yes, if there was any good reason behind that env reset, I haven't been able to reconstruct it. It'll be nice to get good traceback back, rather than remembering that IndexError in psi4 found() means the version/tag is broken.