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draft: Add atom type merging for Interchange.to_gromacs() #962

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wants to merge 29 commits into from
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draft: Add atom type merging for Interchange.to_gromacs() #962

wants to merge 29 commits into from

Commits on Apr 9, 2024

  1. Add atom type merging for Interchange.to_gromacs()

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    pbuslaev authored Apr 9, 2024
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Commits on Apr 15, 2024

  1. Update openff/interchange/interop/gromacs/export/_export.py 

    Co-authored-by: Matt Thompson <[email protected]>
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    pbuslaev and mattwthompson authored Apr 15, 2024
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  2. Update openff/interchange/interop/gromacs/export/_export.py 

    Co-authored-by: Matt Thompson <[email protected]>
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    pbuslaev and mattwthompson authored Apr 15, 2024
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  4. Update openff/interchange/interop/gromacs/export/_export.py 

    Co-authored-by: Matt Thompson <[email protected]>
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    pbuslaev and mattwthompson authored Apr 15, 2024
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  6. Update _export.py 

    Added `merge_atom_types` flag to `to_top` method.
Changed variables names
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  8. Added tests to merging atomtypes. Added flag for merging atomtypes to… 

    … `Interchange.to_gromacs()`
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  10. Fixed typo

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    pbuslaev authored Apr 15, 2024
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  12. Fixed typo

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    pbuslaev authored Apr 15, 2024
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Commits on Apr 16, 2024

  1. Update openff/interchange/_tests/unit_tests/interop/gromacs/export/te… 

    …st_export.py

Co-authored-by: Matt Thompson <[email protected]>
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    pbuslaev and mattwthompson authored Apr 16, 2024
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  3. Fixed imports

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    pbuslaev authored Apr 16, 2024
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  5. Fixed smiles for testing

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    pbuslaev authored Apr 16, 2024
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  6. Fixed to_gromacs documentation

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    pbuslaev authored Apr 16, 2024
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  7. Added blank line to docs

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    pbuslaev authored Apr 16, 2024
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  9. Added merge_atom_types flag to get_gromac_energies

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  10. Fixed typo in tolerance

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    pbuslaev authored Apr 16, 2024
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  11. Fixed quantity comparison

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    pbuslaev authored Apr 16, 2024
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Commits on Apr 22, 2024

  1. Added underscore to all public methods with merge_atom_types flag

    @pbuslaev
    pbuslaev authored Apr 22, 2024
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