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shirtsgroup / physical_validation

Physical validation of molecular simulations
https://physical-validation.readthedocs.io
MIT License
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Make physical_validation compatible to pymbar versions 3 and 4 #220

Closed ptmerz closed 2 years ago

ptmerz commented 2 years ago

Description

Pymbar 4 introduced API-breaking changes, making physical_validation incompatible with pymbar versions >= 4.

This change makes the physical_validation code agnostic to the pymbar version, using try/catch blocks for the relevant imports and adding a helper function wrapping the call to the pymbar BAR functionality.

This also extends our CI to test for both pymbar versions we intend to support.

Fixes #216.

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #220 (4190577) into master (9af9f76) will increase coverage by 0.05%. The diff coverage is 100.00%.