diff --git a/source/lmp/pair_nnp.cpp b/source/lmp/pair_nnp.cpp index 0b74dd38eb..ba3dcd3286 100644 --- a/source/lmp/pair_nnp.cpp +++ b/source/lmp/pair_nnp.cpp @@ -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 @@ -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; @@ -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\""); }