Add IsotropicMTKNPT to _md.py
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Adds support for IsotropicMTKNPT simulations
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@shyuep: Is there a way for you to approve workflows on this PR? I am having some trouble testing locally and might need a few iterations here before I'm confident in the outcome. |
Andrew-S-Rosen
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_md.py
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Alright, this should be ready for review @shyuep. If you don't like the change made to the test suite, just let me know. There should be no breaking changes in this PR. |
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Thanks! |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #88 +/- ##
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+ Coverage 96.26% 96.28% +0.02%
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Files 22 22
Lines 1151 1158 +7
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+ Hits 1108 1115 +7
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Andrew-S-Rosen
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Aug 5, 2025
This is a follow-up to materialyzeai#88 to add support for `MTKNPT`. This is the newly recommended method for NPT simulations in ASE, with `npt` being deprecated (see https://gitlab.com/ase/ase/-/merge_requests/3765). In materialyzeai#88, I only added the isotropic version. I didn't see the regular `MTKNPT` until now. Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
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Summary
This PR adds support for IsotropicMTKNPT simulations. Closes #87.
In doing so, I have added the
"npt_isotropic_mtk"option to the list of supportedensembles. I have also added keyword arguments fortchain,pchain,tloop, andploop.A unit test has been added for the
npt_isotropic_mtkensemble. Note that I updated the test by relying on the default values oftautandtaupinstead of 0.1 for both, as the latter results in ananwithnpt_isotropic_mtk. Since it is usually the case thattautis 100 * timestep andtaup* 1000 timestep, this is perhaps not too surprising.Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: