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72 add bond list and generalize interactions in gromacs and lammps #73

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merged 12 commits into from
Nov 7, 2023
Merged

72 add bond list and generalize interactions in gromacs and lammps #73

merged 12 commits into from
Nov 7, 2023

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JFRudzinski
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  • Interactions are now grouped into a hierarchy by type, this makes it more straightforward to grab the bond list, and is more intuitive storage for users
  • Global bond list is stored under atoms (in system[0] for now).
  • Bond list metadata is also available in atoms_group, although not utilized yet

@JFRudzinski JFRudzinski requested a review from ladinesa October 31, 2023 08:46
@JFRudzinski JFRudzinski self-assigned this Oct 31, 2023
@JFRudzinski JFRudzinski linked an issue Oct 31, 2023 that may be closed by this pull request
Add bond list and generalize interactions in gromacs and lammps #72
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@ladinesa
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Enerything looks good, just some tiny comments for your consideration.

@JFRudzinski
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@ladinesa Can you also have a look at the corresponding changes in NOMAD so I can merge that first.

@JFRudzinski JFRudzinski merged commit 0ef1d68 into develop Nov 7, 2023
@JFRudzinski JFRudzinski deleted the 72-add-bond-list-and-generalize-interactions-in-gromacs-and-lammps branch November 7, 2023 09:38
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Add bond list and generalize interactions in gromacs and lammps
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@JFRudzinski @ladinesa