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lmp: add unit_style requirement for compute deeptensor/atom #2790

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merged 2 commits into from
Sep 6, 2023
Merged

lmp: add unit_style requirement for compute deeptensor/atom #2790

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b080513
lmp: add unit_style requirement for compute deeptensor/atom
njzjz Sep 5, 2023
1b3702c
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 5, 2023
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8 changes: 8 additions & 0 deletions source/lmp/compute_deeptensor_atom.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,14 @@

ComputeDeeptensorAtom::ComputeDeeptensorAtom(LAMMPS *lmp, int narg, char **arg)
: Compute(lmp, narg, arg), dp(lmp), tensor(nullptr) {
if (!(strcmp(update->unit_style, "metal") == 0 ||
strcmp(update->unit_style, "real") == 0)) {
error->all(

Check warning on line 31 in source/lmp/compute_deeptensor_atom.cpp

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source/lmp/compute_deeptensor_atom.cpp#L30-L31 

Added lines #L30 - L31 were not covered by tests
FLERR,
"Compute deeptensor/atom requires metal or real unit; please set it by "
"\"units metal\" or \"units real\"");
}

if (narg < 4) {
error->all(FLERR, "Illegal compute deeptensor/atom command");
}
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