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GROMACS Interoperability overhaul, Part I #635

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merged 15 commits into from Mar 31, 2023
Merged

GROMACS Interoperability overhaul, Part I #635

merged 15 commits into from Mar 31, 2023

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mattwthompson
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@mattwthompson mattwthompson commented Mar 28, 2023 •
edited

Description

  • Add GROMACSSystem and component models
  • Add native GROMACS parser ("native" ~= ported from InterMol)
    • Add InterMol license
  • Add exporter from GROMACSSystem
  • Add _create_topology_from_system(system: GROMACSSystem) -> Topology:
  • Test round-tripping a SAMPL6 system
  • Re-organize module structure
  • Update release history

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codecov bot commented Mar 29, 2023 •
edited

Codecov Report

Merging #635 (52962fe) into main (10b37c2) will increase coverage by 1.00%.
The diff coverage is 70.33%.

Additional details and impacted files

@mattwthompson mattwthompson mentioned this pull request Mar 30, 2023
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@mattwthompson mattwthompson changed the title Improve GROMACS parsers GROMACS Interoperability overhaul, Part I Mar 31, 2023
@mattwthompson mattwthompson marked this pull request as ready for review March 31, 2023 14:46
@mattwthompson mattwthompson merged commit 102ce1a into main Mar 31, 2023
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@mattwthompson
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Next steps:

Make an Interchange -> GROMACSSystem conversion layer
Use this conversion in Interchange.to_top, removing old code that writes directly
Improve "base" collections classes
Make an GROMACSSystem -> Interchange conversion layer

@mattwthompson mattwthompson deleted the import-gromacs branch March 31, 2023 15:43
@mattwthompson mattwthompson mentioned this pull request Apr 6, 2023
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