shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
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Enable muVT #182

Closed ptmerz closed 2 years ago

ptmerz commented 2 years ago

Description

Ensemble checks for muVT simulations are introduced.

Note that the functionality was mostly present thanks to checkensemble, but it wasn't visible to the users. Much of the backend code in util.ensemble would definitely benefit from some modernization, but that is beyond the scope of the current change.

Todos

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #182 (2f2d4c9) into master (5f505f2) will decrease coverage by 0.00%. The diff coverage is 89.65%.

:exclamation: Current head 2f2d4c9 differs from pull request most recent head 38c1919. Consider uploading reports for the commit 38c1919 to get more accurate results