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Merge branch 'develop' into pace-mliap

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# Conflicts:
#	src/ML-IAP/compute_mliap.cpp
This commit is contained in:
Axel Kohlmeyer
2024-03-12 09:05:46 -04:00
parent b23c586236 8819275824
commit af5c8bcd22
1220 changed files with 27042 additions and 13666 deletions
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31
src/ML-IAP/compute_mliap.cpp
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@ -19,13 +19,13 @@
#include "compute_mliap.h"
#include "mliap_data.h"
#include "mliap_model_linear.h"
#include "mliap_model_quadratic.h"
#include "mliap_descriptor_snap.h"
#include "mliap_descriptor_so3.h"
#ifdef MLIAP_ACE
#include "mliap_descriptor_ace.h"
#endif
#include "mliap_model_linear.h"
#include "mliap_model_quadratic.h"
#ifdef MLIAP_PYTHON
#include "mliap_model_python.h"
#endif
@ -44,17 +44,17 @@
using namespace LAMMPS_NS;
enum{SCALAR,VECTOR,ARRAY};
enum { SCALAR, VECTOR, ARRAY };
ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg), mliaparray(nullptr),
mliaparrayall(nullptr), map(nullptr)
Compute(lmp, narg, arg), mliaparray(nullptr), mliaparrayall(nullptr), list(nullptr),
map(nullptr), model(nullptr), descriptor(nullptr), data(nullptr), c_pe(nullptr),
c_virial(nullptr)
{
array_flag = 1;
extarray = 0;
if (narg < 4)
error->all(FLERR,"Illegal compute mliap command");
if (narg < 4) utils::missing_cmd_args(FLERR, "compute mliap", error);
// default values
@ -141,7 +141,6 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
ComputeMLIAP::~ComputeMLIAP()
{
modify->delete_compute(id_virial);
memory->destroy(mliaparray);
@ -191,23 +190,13 @@ void ComputeMLIAP::init()
// find compute for reference energy
std::string id_pe = std::string("thermo_pe");
int ipe = modify->find_compute(id_pe);
if (ipe == -1)
error->all(FLERR,"compute thermo_pe does not exist.");
c_pe = modify->compute[ipe];
c_pe = modify->get_compute_by_id("thermo_pe");
if (!c_pe) error->all(FLERR,"Compute thermo_pe does not exist.");
// add compute for reference virial tensor
id_virial = id + std::string("_press");
std::string pcmd = id_virial + " all pressure NULL virial";
modify->add_compute(pcmd);
int ivirial = modify->find_compute(id_virial);
if (ivirial == -1)
error->all(FLERR,"compute mliap_press does not exist.");
c_virial = modify->compute[ivirial];
c_virial = modify->add_compute(id_virial + " all pressure NULL virial");
}