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Improve testing of GROMACS import #1118

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Description

  • Add more tests importing GROMACS files
  • Look into constraint estimation

Checklist

  • Add tests
  • Lint
  • Update docstrings

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codecov bot commented Dec 3, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.66%. Comparing base (2ea3d50) to head (29acdc0).
Report is 5 commits behind head on main.

Additional details and impacted files

@mattwthompson mattwthompson force-pushed the more-gromacs-import-tests branch from 92e6e3a to 29acdc0 Compare December 4, 2024 17:45
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This could be ramped up a bit by running each of these tests as monolithic vs ITP structure

@mattwthompson mattwthompson marked this pull request as ready for review December 9, 2024 15:53
Comment on lines +10 to +12
def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False):
with temporary_cd():
state.to_gromacs(prefix="state", decimal=8)
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Suggested change
def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False):
with temporary_cd():
state.to_gromacs(prefix="state", decimal=8)
@pytest.mark.parametrize("monolithic", [False, True])
def gmx_roundtrip(state: Interchange, apply_smirnoff_defaults: bool = False, monolithic):
with temporary_cd():
state.to_gromacs(prefix="state", decimal=8, monolithic=monolithic)

Intended change in #1120 after this is merged in

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