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fix(dpa): handle NULL type properly in lammps plugin #5268

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link89 wants to merge 12 commits into from
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fix(dpa): handle NULL type properly in lammps plugin #5268

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e0ef6dc
fix: set NULL type to -1
link89 Feb 25, 2026
05d7bef
test(dpa): add test for lammps NULL type
link89 Feb 25, 2026
1a51465
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 25, 2026
d61ffbb
test(dpa): test NULL type with hybrid potential
link89 Feb 25, 2026
dc6b163
test: update test for lammps null type
link89 Feb 25, 2026
ef8b152
test: add test for lammps null type
link89 Feb 25, 2026
ec3b878
test: use lammps hybrid potential to test NULL type
link89 Feb 25, 2026
c051764
test: use lammps hybrid potential to test NULL type
link89 Feb 25, 2026
7adaf83
test: use lammps hybrid potential to test NULL type
link89 Feb 25, 2026
fbece7b
fix: misleading comment
link89 Feb 26, 2026
2d0130b
fix(api_cc,pt): fix NULL type crash in DeepPotPT
Copilot Feb 27, 2026
87d7b33
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 27, 2026
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2 changes: 1 addition & 1 deletion source/lmp/fix_dplr.cpp
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Expand Up @@ -185,7 +185,7 @@ FixDPLR::FixDPLR(LAMMPS* lmp, int narg, char** arg)
}
}
if (!found_element && "NULL" == type_name) {
type_idx_map.push_back(type_map.size()); // ghost type
type_idx_map.push_back(-1); // ghost type
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found_element = true;
}
if (!found_element) {
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2 changes: 1 addition & 1 deletion source/lmp/pair_deepmd.cpp
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Expand Up @@ -853,7 +853,7 @@ void PairDeepMD::coeff(int narg, char** arg) {
}
}
if (!found_element && "NULL" == type_name) {
type_idx_map.push_back(type_map.size()); // ghost type
type_idx_map.push_back(-1); // ghost type
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found_element = true;
}
if (!found_element) {
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2 changes: 1 addition & 1 deletion source/lmp/pair_deepspin.cpp
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Expand Up @@ -883,7 +883,7 @@ void PairDeepSpin::coeff(int narg, char** arg) {
}
}
if (!found_element && "NULL" == type_name) {
type_idx_map.push_back(type_map.size()); // ghost type
type_idx_map.push_back(-1); // ghost type
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found_element = true;
}
if (!found_element) {
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6 changes: 6 additions & 0 deletions source/lmp/tests/test_lammps.py
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Expand Up @@ -517,6 +517,12 @@ def test_pair_deepmd_type_map(lammps_type_map) -> None:
lammps_type_map.run(1)


def test_pair_deepmd_type_map_with_null(lammps_type_map) -> None:
lammps_type_map.pair_style(f"deepmd {pb_file.resolve()}")
lammps_type_map.pair_coeff("* * H NULL")
lammps_type_map.run(0)


def test_pair_deepmd_real(lammps_real) -> None:
lammps_real.pair_style(f"deepmd {pb_file.resolve()}")
lammps_real.pair_coeff("* *")
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6 changes: 6 additions & 0 deletions source/lmp/tests/test_lammps_dpa_pt.py
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Expand Up @@ -495,6 +495,12 @@ def test_pair_deepmd_type_map(lammps_type_map) -> None:
lammps_type_map.run(1)


def test_pair_deepmd_type_map_with_null(lammps_type_map) -> None:
lammps_type_map.pair_style(f"deepmd {pb_file.resolve()}")
lammps_type_map.pair_coeff("* * H O NULL")
lammps_type_map.run(0)
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def test_pair_deepmd_real(lammps_real) -> None:
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lammps_real.pair_style(f"deepmd {pb_file.resolve()}")
lammps_real.pair_coeff("* *")
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