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Call LAMMPS builtin citeme function #202

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Merged
amcadmus merged 1 commit into from
Mar 5, 2020
Merged

Call LAMMPS builtin citeme function #202

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18 changes: 18 additions & 0 deletions source/lmp/pair_nnp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -15,6 +15,7 @@
#include "neigh_request.h"
#include "modify.h"
#include "fix.h"
#include "citeme.h"
#ifdef USE_TTM
#include "fix_ttm_mod.h"
#endif
Expand All @@ -24,6 +25,22 @@
using namespace LAMMPS_NS;
using namespace std;

static const char cite_user_deepmd_package[] =
"USER-DEEPMD package:\n\n"
"@article{Wang_ComputPhysCommun_2018_v228_p178,\n"
" author = {Wang, Han and Zhang, Linfeng and Han, Jiequn and E, Weinan},\n"
" doi = {10.1016/j.cpc.2018.03.016},\n"
" url = {https://doi.org/10.1016/j.cpc.2018.03.016},\n"
" year = 2018,\n"
" month = {jul},\n"
" publisher = {Elsevier {BV}},\n"
" volume = 228,\n"
" journal = {Comput. Phys. Commun.},\n"
" title = {{DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics}},\n"
" pages = {178--184}\n"
"}\n\n";


static int stringCmp(const void *a, const void* b)
{
char* m = (char*)a;
Expand Down Expand Up @@ -185,6 +202,7 @@ PairNNP::PairNNP(LAMMPS *lmp)
: Pair(lmp)

{
if (lmp->citeme) lmp->citeme->add(cite_user_deepmd_package);
if (strcmp(update->unit_style,"metal") != 0) {
error->all(FLERR,"Pair deepmd requires metal unit, please set it by \"units metal\"");
}
Expand Down