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Add AmberTools to test dependencies #773

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Merged
mattwthompson merged 1 commit into from
May 27, 2026
Merged

Add AmberTools to test dependencies #773

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1 change: 1 addition & 0 deletions devtools/conda-envs/test_env.yaml
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Expand Up @@ -18,6 +18,7 @@ dependencies:
# Standard dependencies
- openff-toolkit
- openff-interchange >=0.5.1
- ambertools

@lilyminium lilyminium May 27, 2026

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ambertools or packmol? Regardless would be good to have this in for CI

@mattwthompson mattwthompson May 27, 2026

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I made a mental note to update the title ... but mental notes don't count

This is sorta both, each will bring in the executable but this is the lowest-friction way to get it back online. Bumping the force fields used to not have any AM1-BCC provider would be ideal but is not trivial

- openmm
- pymbar
- dask >=2.7.0
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