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Have PyTorch interface for MLIAP working in Kokkos. This uses cuPy and a simple example is provided

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This commit is contained in:
Matt Bettencourt
2022-11-14 17:49:00 +01:00
parent 07fe2fa29d
commit d47acfc0c4
14 changed files with 742 additions and 38 deletions
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17
src/ML-IAP/mliap_model_python.cpp
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@ -33,10 +33,14 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
MLIAPModelPython::MLIAPModelPython(LAMMPS *lmp, char *coefffilename) :
MLIAPModelPython::MLIAPModelPython(LAMMPS *lmp, char *coefffilename, bool is_child) :
MLIAPModel(lmp, coefffilename)
{
model_loaded = 0;
nonlinearflag = 1;
if (is_child)
return;
python->init();
PyGILState_STATE gstate = PyGILState_Ensure();
@ -66,17 +70,18 @@ MLIAPModelPython::MLIAPModelPython(LAMMPS *lmp, char *coefffilename) :
PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path));
}
PyGILState_Release(gstate);
if (coefffilename) read_coeffs(coefffilename);
nonlinearflag = 1;
}
/* ---------------------------------------------------------------------- */
MLIAPModelPython::~MLIAPModelPython()
{
MLIAPPY_unload_model(this);
if (model_loaded)
MLIAPPY_unload_model(this);
model_loaded=false;
}
/* ----------------------------------------------------------------------
@ -92,7 +97,7 @@ void MLIAPModelPython::read_coeffs(char *fname)
{
PyGILState_STATE gstate = PyGILState_Ensure();
int loaded = MLIAPPY_load_model(this, fname);
model_loaded = MLIAPPY_load_model(this, fname);
if (PyErr_Occurred()) {
PyErr_Print();
PyErr_Clear();
@ -101,7 +106,7 @@ void MLIAPModelPython::read_coeffs(char *fname)
}
PyGILState_Release(gstate);
if (loaded) {
if (model_loaded) {
this->connect_param_counts();
} else {
if (comm->me == 0) utils::logmesg(lmp, "Loading python model deferred.\n");