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improve error messages

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This commit is contained in:
Axel Kohlmeyer
2022-09-25 17:36:31 -04:00
parent ccafdf54fd
commit cb92a1553c
3 changed files with 16 additions and 22 deletions
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28
src/ML-PACE/pair_pace_extrapolation.cpp
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@ -270,12 +270,12 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
void PairPACEExtrapolation::allocate()
{
allocated = 1;
int n = atom->ntypes;
int np1 = atom->ntypes + 1;
memory->create(setflag, n + 1, n + 1, "pair:setflag");
memory->create(cutsq, n + 1, n + 1, "pair:cutsq");
memory->create(map, n + 1, "pair:map");
memory->create(scale, n + 1, n + 1, "pair:scale");
memory->create(setflag, np1, np1, "pair:setflag");
memory->create(cutsq, np1, np1, "pair:cutsq");
memory->create(map, np1, "pair:map");
memory->create(scale, np1, np1, "pair:scale");
}
/* ----------------------------------------------------------------------
@ -284,14 +284,10 @@ void PairPACEExtrapolation::allocate()
void PairPACEExtrapolation::settings(int narg, char **arg)
{
if (narg > 0) {
error->all(FLERR,
"Illegal pair_style command. Correct form:\n\tpair_style pace/extrapolation ");
}
if (narg > 0) error->all(FLERR, "Pair style pace/extrapolation supports no keywords");
if (comm->me == 0) {
if (comm->me == 0)
utils::logmesg(lmp, "ACE/AL version: {}.{}.{}\n", VERSION_YEAR, VERSION_MONTH, VERSION_DAY);
}
}
/* ----------------------------------------------------------------------
@ -301,10 +297,7 @@ void PairPACEExtrapolation::settings(int narg, char **arg)
void PairPACEExtrapolation::coeff(int narg, char **arg)
{
if (narg < 5)
error->all(FLERR,
"Incorrect args for pair coefficients. Correct form:\npair_coeff * * "
"<potential.yaml> <potential.asi> elem1 elem2 ...");
if (narg < 5) utils::missing_cmd_args(FLERR, "pair_coeff", error);
if (!allocated) allocate();
@ -401,8 +394,9 @@ void PairPACEExtrapolation::coeff(int narg, char **arg)
void PairPACEExtrapolation::init_style()
{
if (atom->tag_enable == 0) error->all(FLERR, "Pair style PACE requires atom IDs");
if (force->newton_pair == 0) error->all(FLERR, "Pair style PACE requires newton pair on");
if (atom->tag_enable == 0) error->all(FLERR, "Pair style pace/extrapolation requires atom IDs");
if (force->newton_pair == 0)
error->all(FLERR, "Pair style pace/extrapolation requires newton pair on");
// request a full neighbor list
neighbor->add_request(this, NeighConst::REQ_FULL);