Scale MW back by Avogadro's number

openforcefield / openff-evaluator

A physical property evaluation toolkit from the Open Forcefield Consortium.

https://docs.openforcefield.org/projects/evaluator

MIT License

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Scale MW back by Avogadro's number #569

Closed lilyminium closed 1 week ago

lilyminium commented 2 weeks ago

Description

Fixes #568

Todos

Notable points that this PR has either accomplished or will accomplish.

This scales the MW back and adds more granular tests.
It also adds some __repr__ functions I used while debugging, which can be removed but might be nice for future debugging!

lilyminium commented 2 weeks ago

Ah, forgot about forks and OpenEye...

On the runs without OpenEye and without the fix, the tests of converting solvent mole fractions and molality fail, as well as the slightly stronger test of loading a ThermoMLDataset from an XML file with molality constraints (test_thermoml_molality_constraints) and checking multiple components are parsed. (The tests for mass fractions pass!)

codecov[bot] commented 2 weeks ago

Codecov Report

Attention: Patch coverage is 62.50000% with 3 lines in your changes missing coverage. Please review.

Project coverage is 86.45%. Comparing base (c8c476a) to head (c27be08). Report is 1 commits behind head on main.

Additional details and impacted files

lilyminium commented 1 week ago

Apologies for the failing OpenEye tests, but I think this is ready for review!

mattwthompson commented 1 week ago

Merged #570

lilyminium commented 1 week ago

Thanks Matt!