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fix(lmp): add pair_deepmd_index key to is_key function in dplr #4313

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Merged
merged 4 commits into from
Nov 6, 2024
Merged

fix(lmp): add pair_deepmd_index key to is_key function in dplr #4313

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a559e28
fix(lmp): add `pair_deepmd_index` key to `is_key` function in `fix_dp…
njzjz Nov 5, 2024
66b1de0
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 5, 2024
fee9bd4
revert some changes
njzjz Nov 6, 2024
907614d
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Nov 6, 2024
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1 change: 1 addition & 0 deletions source/lmp/fix_dplr.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -30,6 +30,7 @@ static bool is_key(const string &input) {
keys.push_back("type_associate");
keys.push_back("bond_type");
keys.push_back("efield");
keys.push_back("pair_deepmd_index");
for (int ii = 0; ii < keys.size(); ++ii) {
if (input == keys[ii]) {
return true;
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8 changes: 6 additions & 2 deletions source/lmp/tests/test_dplr.py
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Expand Up @@ -387,7 +387,9 @@ def test_pair_deepmd_lr(lammps):
lammps.special_bonds("lj/coul 1 1 1 angle no")
lammps.kspace_style("pppm/dplr 1e-5")
lammps.kspace_modify(f"gewald {beta:.2f} diff ik mesh {mesh:d} {mesh:d} {mesh:d}")
lammps.fix(f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1")
lammps.fix(
f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1 pair_deepmd_index 0"
)
lammps.fix_modify("0 virial yes")
lammps.run(0)
for ii in range(8):
Expand Down Expand Up @@ -484,7 +486,9 @@ def test_min_dplr(lammps):
lammps.special_bonds("lj/coul 1 1 1 angle no")
lammps.kspace_style("pppm/dplr 1e-5")
lammps.kspace_modify(f"gewald {beta:.2f} diff ik mesh {mesh:d} {mesh:d} {mesh:d}")
lammps.fix(f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1")
lammps.fix(
f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1"
)
lammps.fix_modify("0 virial yes")
lammps.min_style("cg")
lammps.minimize("0 1.0e-6 2 2")
Expand Down
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