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cleanup and compilation for python off

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This commit is contained in:
Axel Kohlmeyer
2020-12-07 17:47:21 -05:00
parent 280c19cf32
commit 3eb22e2406
6 changed files with 25 additions and 28 deletions
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14
src/MLIAP/mliap_model_python.cpp
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@ -15,6 +15,8 @@
Contributing author: Nicholas Lubbers (LANL)
------------------------------------------------------------------------- */
#ifdef MLIAP_PYTHON
#include <Python.h>
#include "mliap_model_python.h"
#include "mliap_model_python_couple.h"
@ -43,9 +45,9 @@ MLIAPModelPython::MLIAPModelPython(LAMMPS* lmp, char* coefffilename) :
PyGILState_Release(gstate);
error->all(FLERR,"Could not initialize embedded Python");
}
PyObject* coupling_module = PyImport_ImportModule("mliap_model_python_couple");
if (!coupling_module) {
PyErr_Print();
PyErr_Clear();
@ -97,7 +99,7 @@ void MLIAPModelPython::read_coeffs(char * fname)
error->all(FLERR,"Loading python model failure.");
}
PyGILState_Release(gstate);
if (loaded) {
this->connect_param_counts();
}
@ -113,7 +115,7 @@ void MLIAPModelPython::connect_param_counts()
nelements = MLIAPPY_nelements(this);
nparams = MLIAPPY_nparams(this);
ndescriptors = MLIAPPY_ndescriptors(this);
if (PyErr_Occurred()) {
PyErr_Print();
PyErr_Clear();
@ -137,7 +139,7 @@ void MLIAPModelPython::compute_gradients(MLIAPData* data)
if (not model_loaded) {
error->all(FLERR,"Model not loaded.");
}
PyGILState_STATE gstate = PyGILState_Ensure();
MLIAPPY_compute_gradients(this, data);
if (PyErr_Occurred()) {
@ -196,3 +198,5 @@ double MLIAPModelPython::memory_usage()
// todo: get approximate memory usage in coupling code.
return 0;
}
#endif