From a68baa45672294fb2c35c77366831f5d06d8c26a Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Sat, 26 Mar 2022 03:50:12 -0400 Subject: [PATCH 1/2] add kspace pppm/dplr to lmp plugin library --- source/lmp/plugin/deepmdplugin.cpp | 19 +++++++++++++++++++ 1 file changed, 19 insertions(+) diff --git a/source/lmp/plugin/deepmdplugin.cpp b/source/lmp/plugin/deepmdplugin.cpp index bc54b8ea46..55e787d235 100644 --- a/source/lmp/plugin/deepmdplugin.cpp +++ b/source/lmp/plugin/deepmdplugin.cpp @@ -6,6 +6,9 @@ #include "pair_deepmd.h" #include "fix_dplr.h" #include "compute_deeptensor_atom.h" +#if LAMMPS_VERSION_NUMBER>=99999999 +#include "pppm_dplr.h" +#endif using namespace LAMMPS_NS; @@ -24,6 +27,13 @@ static Fix *fixdplr(LAMMPS *lmp, int narg, char **arg) return new FixDPLR(lmp, narg, arg); } +#if LAMMPS_VERSION_NUMBER>=99999999 +static KSpace *pppmdplr(LAMMPS *lmp) +{ + return new PPPMDPLR(lmp); +} +#endif + extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) { lammpsplugin_t plugin; @@ -49,4 +59,13 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) plugin.info = "fix dplr v2.0"; plugin.creator.v1 = (lammpsplugin_factory1 *) &fixdplr; (*register_plugin)(&plugin, lmp); + +#if LAMMPS_VERSION_NUMBER>=99999999 + // lammps/lammps# + plugin.style = "kspace"; + plugin.name = "pppm/dplr"; + plugin.info = "kspace pppm/dplr v2.0"; + plugin.creator.v1 = (lammpsplugin_factory1 *) &pppmdplr; + (*register_plugin)(&plugin, lmp); +#endif } From bdfbfe111f658294294c861eee7819abaeba4f8f Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Mon, 28 Mar 2022 16:23:44 -0400 Subject: [PATCH 2/2] update LAMMPS_VERSION_NUMBER --- source/lmp/plugin/deepmdplugin.cpp | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/lmp/plugin/deepmdplugin.cpp b/source/lmp/plugin/deepmdplugin.cpp index 55e787d235..a7cc876267 100644 --- a/source/lmp/plugin/deepmdplugin.cpp +++ b/source/lmp/plugin/deepmdplugin.cpp @@ -6,7 +6,7 @@ #include "pair_deepmd.h" #include "fix_dplr.h" #include "compute_deeptensor_atom.h" -#if LAMMPS_VERSION_NUMBER>=99999999 +#if LAMMPS_VERSION_NUMBER>=20220328 #include "pppm_dplr.h" #endif @@ -27,7 +27,7 @@ static Fix *fixdplr(LAMMPS *lmp, int narg, char **arg) return new FixDPLR(lmp, narg, arg); } -#if LAMMPS_VERSION_NUMBER>=99999999 +#if LAMMPS_VERSION_NUMBER>=20220328 static KSpace *pppmdplr(LAMMPS *lmp) { return new PPPMDPLR(lmp); @@ -60,7 +60,7 @@ extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc) plugin.creator.v1 = (lammpsplugin_factory1 *) &fixdplr; (*register_plugin)(&plugin, lmp); -#if LAMMPS_VERSION_NUMBER>=99999999 +#if LAMMPS_VERSION_NUMBER>=20220328 // lammps/lammps# plugin.style = "kspace"; plugin.name = "pppm/dplr";