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adopt for new multispecies PACE implementation

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This commit is contained in:
Yury Lysogorskiy
2021-09-29 16:04:09 +02:00
parent 9e49a934c2
commit 32049c3484
5 changed files with 33 additions and 17 deletions
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7
src/ML-PACE/pair_pace.cpp
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@ -296,10 +296,9 @@ void PairPACE::coeff(int narg, char **arg) {
//load potential file
delete aceimpl->basis_set;
aceimpl->basis_set = new ACECTildeBasisSet();
if (comm->me == 0)
utils::logmesg(lmp,"Loading {}\n", potential_file_name);
aceimpl->basis_set->load(potential_file_name);
if (comm->me == 0)
utils::logmesg(lmp,"Loading {}\n", potential_file_name);
aceimpl->basis_set = new ACECTildeBasisSet(potential_file_name);
if (comm->me == 0) {
utils::logmesg(lmp,"Total number of basis functions\n");