ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

reformat

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-02 14:17:00 -04:00
parent 34fa0da60e
commit dbeaec4957
1 changed files with 27 additions and 36 deletions
Download Patch File Download Diff File Expand all files Collapse all files

63
src/ML-IAP/mliap_model_python.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -18,63 +17,63 @@
#ifdef MLIAP_PYTHON
#include <Python.h>
#include "mliap_model_python.h"
#include "error.h"
#include "lmppython.h"
#include "mliap_data.h"
#include "mliap_model_python_couple.h"
#include "pair_mliap.h"
#include "mliap_data.h"
#include "error.h"
#include "utils.h"
#include "lmppython.h"
#include "python_compat.h"
#include "utils.h"
#include <Python.h>
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
MLIAPModelPython::MLIAPModelPython(LAMMPS* lmp, char* coefffilename) :
MLIAPModel(lmp, coefffilename)
MLIAPModelPython::MLIAPModelPython(LAMMPS *lmp, char *coefffilename) :
MLIAPModel(lmp, coefffilename)
{
model_loaded = 0;
python->init();
PyGILState_STATE gstate = PyGILState_Ensure();
PyObject * pyMain = PyImport_AddModule("__main__");
PyObject *pyMain = PyImport_AddModule("__main__");
if (!pyMain) {
PyGILState_Release(gstate);
error->all(FLERR,"Could not initialize embedded Python");
error->all(FLERR, "Could not initialize embedded Python");
}
PyObject* coupling_module = PyImport_ImportModule("mliap_model_python_couple");
PyObject *coupling_module = PyImport_ImportModule("mliap_model_python_couple");
if (!coupling_module) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Loading MLIAPPY coupling module failure.");
error->all(FLERR, "Loading MLIAPPY coupling module failure.");
}
// Recipe from lammps/src/pair_python.cpp :
// add current directory to PYTHONPATH
PyObject * py_path = PySys_GetObject((char *)"path");
PyObject *py_path = PySys_GetObject((char *) "path");
PyList_Append(py_path, PY_STRING_FROM_STRING("."));
// if LAMMPS_POTENTIALS environment variable is set, add it to PYTHONPATH as well
const char * potentials_path = getenv("LAMMPS_POTENTIALS");
if (potentials_path != NULL) {
PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path));
}
const char *potentials_path = getenv("LAMMPS_POTENTIALS");
if (potentials_path != NULL) { PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path)); }
PyGILState_Release(gstate);
if (coefffilename) read_coeffs(coefffilename);
nonlinearflag=1;
nonlinearflag = 1;
}
/* ---------------------------------------------------------------------- */
MLIAPModelPython::~MLIAPModelPython() {
MLIAPModelPython::~MLIAPModelPython()
{
MLIAPPY_unload_model(this);
}
@ -82,7 +81,6 @@ MLIAPModelPython::~MLIAPModelPython() {
get number of parameters
---------------------------------------------------------------------- */
int MLIAPModelPython::get_nparams()
{
return nparams;
@ -97,15 +95,14 @@ void MLIAPModelPython::read_coeffs(char *fname)
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Loading python model failure.");
error->all(FLERR, "Loading python model failure.");
}
PyGILState_Release(gstate);
if (loaded) {
this->connect_param_counts();
}
else {
utils::logmesg(lmp,"Loading python model deferred.\n");
} else {
utils::logmesg(lmp, "Loading python model deferred.\n");
}
}
@ -121,15 +118,13 @@ void MLIAPModelPython::connect_param_counts()
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Loading python model failure.");
error->all(FLERR, "Loading python model failure.");
}
PyGILState_Release(gstate);
model_loaded = 1;
utils::logmesg(lmp,"Loading python model complete.\n");
utils::logmesg(lmp, "Loading python model complete.\n");
}
/* ----------------------------------------------------------------------
Calculate model gradients w.r.t descriptors
for each atom beta_i = dE(B_i)/dB_i
@ -137,9 +132,7 @@ void MLIAPModelPython::connect_param_counts()
void MLIAPModelPython::compute_gradients(MLIAPData *data)
{
if (not model_loaded) {
error->all(FLERR,"Model not loaded.");
}
if (not model_loaded) { error->all(FLERR, "Model not loaded."); }
PyGILState_STATE gstate = PyGILState_Ensure();
MLIAPPY_compute_gradients(this, data);
@ -147,10 +140,9 @@ void MLIAPModelPython::compute_gradients(MLIAPData *data)
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Running python model failure.");
error->all(FLERR, "Running python model failure.");
}
PyGILState_Release(gstate);
}
/* ----------------------------------------------------------------------
@ -170,7 +162,7 @@ void MLIAPModelPython::compute_gradients(MLIAPData *data)
void MLIAPModelPython::compute_gradgrads(class MLIAPData *)
{
error->all(FLERR,"compute_gradgrads not implemented");
error->all(FLERR, "compute_gradgrads not implemented");
}
/* ----------------------------------------------------------------------
@ -180,7 +172,7 @@ void MLIAPModelPython::compute_gradgrads(class MLIAPData *)
void MLIAPModelPython::compute_force_gradients(class MLIAPData *)
{
error->all(FLERR,"compute_force_gradients not implemented");
error->all(FLERR, "compute_force_gradients not implemented");
}
/* ----------------------------------------------------------------------
@ -193,7 +185,6 @@ int MLIAPModelPython::get_gamma_nnz(class MLIAPData *)
return 0;
}
double MLIAPModelPython::memory_usage()
{
// todo: get approximate memory usage in coupling code.