mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation
https://gmso.mosdef.org
MIT License
53 stars 32 forks source link

Add and update conversions for opls and fourier potentials #825

Open CalCraven opened 1 month ago

CalCraven commented 1 month ago

The utilities for converting potentials was not entirely fleshed out. Adding some quick ways to move from OPLS to Fourier potentials, and fixing some of the function naming so it's clearly what conversion is happening and which templates we're moving from.

codecov[bot] commented 1 month ago

Codecov Report

Attention: Patch coverage is 47.05882% with 9 lines in your changes missing coverage. Please review.

Project coverage is 94.00%. Comparing base (fbac310) to head (d2ab96a).

Files Patch % Lines
gmso/utils/conversions.py 50.00% 8 Missing :warning:
gmso/formats/mcf.py 0.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #825 +/- ## ========================================== - Coverage 94.11% 94.00% -0.12% ========================================== Files 65 65 Lines 6870 6872 +2 ========================================== - Hits 6466 6460 -6 - Misses 404 412 +8 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.