use python executable from env

choderalab / perses

Experiments with expanded ensembles to explore chemical space

http://perses.readthedocs.io

MIT License

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use python executable from env #1174

Closed mikemhenry closed 1 year ago

mikemhenry commented 1 year ago

Description

Motivation and context

Resolves #???

How has this been tested?

Change log

Ensure tests use python executable used to invoke tests.

codecov[bot] commented 1 year ago

Codecov Report

Merging #1174 (57cd59a) into 0.10.x (186375d) will decrease coverage by 2.66%. The diff coverage is 100.00%.

ijpulidos commented 1 year ago

@mikemhenry I think we also want to do shell=True when running the sub-processes here.

ijpulidos commented 1 year ago

As discussed, the problem here is that we end up having an old version of ambertools in our environment (20.9), and this version has a vendored old implementation of parmed, which seems to be causing the problem for us.