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modernize and consolidate ML compute styles

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This commit is contained in:
Axel Kohlmeyer
2024-02-27 20:55:52 -05:00
parent eb9b1e163d
commit 73e42481f7
5 changed files with 60 additions and 91 deletions
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31
src/ML-IAP/compute_mliap.cpp
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@ -19,10 +19,10 @@
#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"
#include "mliap_model_linear.h"
#include "mliap_model_quadratic.h"
#ifdef MLIAP_PYTHON
#include "mliap_model_python.h"
#endif
@ -41,17 +41,17 @@
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
@ -130,7 +130,6 @@ ComputeMLIAP::ComputeMLIAP(LAMMPS *lmp, int narg, char **arg) :
ComputeMLIAP::~ComputeMLIAP()
{
modify->delete_compute(id_virial);
memory->destroy(mliaparray);
@ -180,23 +179,13 @@ 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");
}