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openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
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Do not call `python setup.py` #212

Closed mattwthompson closed 1 year ago

mattwthompson commented 1 year ago

Description

I'm working on #211

Todos

Notable points that this PR has either accomplished or will accomplish.

codecov[bot] commented 1 year ago

Codecov Report

Merging #212 (fec661e) into main (9c9f449) will decrease coverage by 95.01%. The diff coverage is n/a.

:exclamation: Current head fec661e differs from pull request most recent head c3eb9eb. Consider uploading reports for the commit c3eb9eb to get more accurate results

Additional details and impacted files
mattwthompson commented 1 year ago

There's an error bubbling up from QCEngine:

__________ ERROR collecting openff/qcsubmit/tests/test_submissions.py __________
openff/qcsubmit/tests/test_submissions.py:9: in <module>
    from qcengine.testing import has_program
../../../micromamba-root/envs/qcsubmit-test-psi4/lib/python3.8/site-packages/qcengine/testing.py:173: in <module>
    "psi4": is_program_new_enough("psi4", "1.2"),
../../../micromamba-root/envs/qcsubmit-test-psi4/lib/python3.8/site-packages/qcengine/testing.py:62: in is_program_new_enough
    candidate_version = qcng.get_program(program).get_version()
../../../micromamba-root/envs/qcsubmit-test-psi4/lib/python3.8/site-packages/qcengine/programs/psi4.py:91: in get_version
    self.version_cache[which_prog] = safe_version(exc["stdout"].split()[-1])
E   IndexError: list index out of range

I can't find documentation around any version restrictions around non-ancient versions (surely we're not installing 1.2) and the failure coming from parsing STDOUT implies that it's just not installed correctly. I raised #214 which might help this.

jthorton commented 1 year ago

There's an error bubbling up from QCEngine:

This normally means psi4 was not installed correctly. The current pins in the env were what I could get to work consistently and were taken from qcengine I am not sure why this would suddenly break though.

mattwthompson commented 1 year ago

Looks like the installation step went fine and it's working on the tests, which have gone for a half hour now and will probably hang, so I'm cancelling them now.

Merging this now as per https://github.com/openforcefield/openff-qcsubmit/pull/218#issuecomment-1648001446