Lammps PBC fix #670
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Lammps PBC fix #670
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l. 284: remove e_vec from printf (no longer relevant after fix)
edge_cell_shifts without transformation
change cell shifts to periodic shifts
stefaanhessmann
requested changes
Nov 6, 2024
| @@ -1,7 +1,7 @@ | |||
| /* ---------------------------------------------------------------------- | |||
| References: | |||
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| .. [#pair_nequip] https://github.com/mir-group/pair_nequip | |||
| .. [#SchNetPack] https://github.com/atomistic-machine-learning/schnetpack | |||
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leave this reference to nequip as it was before
|
fixes #618 |
stefaanhessmann
approved these changes
Nov 11, 2024
stefaanhessmann
merged commit b443376
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atomistic-machine-learning:master
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Maltimore
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to Maltimore/schnetpack
that referenced
this pull request
Nov 15, 2024
* lammps pbc fix * refactor variables in lammps interface * update example model
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Use periodic shifts instead of cell-relative shifts for periodic boundary conditions, as expected by SchNetPack.