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support mapping to ghost type #2732

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merged 4 commits into from
Aug 13, 2023
Merged

support mapping to ghost type #2732

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a777319
support mapping to ghost type
link89 Aug 9, 2023
9ea2055
use NULL for ghost type
link89 Aug 9, 2023
7fd1c9c
add usage of NULL type for pair_coeff
link89 Aug 9, 2023
dbcfe4f
Merge branch 'devel' into support-ghost-type
link89 Aug 9, 2023
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16 changes: 11 additions & 5 deletions source/lmp/pair_deepmd.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -1146,13 +1146,19 @@ void PairDeepMD::coeff(int narg, char **arg) {
while (iarg < narg) {
std::string type_name = arg[iarg];
bool found_element = false;
for (int ii = 0; ii < type_map.size(); ++ii) {
if (type_map[ii] == type_name) {
type_idx_map.push_back(ii);
found_element = true;
break;
if ("-" == type_name) {
type_index_map.push_back(type_map.size()); // ghost type
found_element = true;
} else {
for (int ii = 0; ii < type_map.size(); ++ii) {
if (type_map[ii] == type_name) {
type_idx_map.push_back(ii);
found_element = true;
break;
}
}
}

if (!found_element) {
error->all(FLERR, "pair_coeff: element " + type_name +
" not found in the model");
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