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

check error status of calls to Python and if they failed print error and terminate

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-02-10 00:29:39 -05:00
parent 2dd3b368cd
commit bbb355b1f5
2 changed files with 51 additions and 27 deletions
Download Patch File Download Diff File Expand all files Collapse all files

23
src/PYTHON/fix_python_invoke.cpp
View File

@ -17,6 +17,7 @@
#include "fix_python_invoke.h"
#include "comm.h"
#include "error.h"
#include "lmppython.h"
#include "python_compat.h"
@ -52,14 +53,14 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
// get Python function
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");
}
char * fname = arg[5];
char *fname = arg[5];
pFunc = PyObject_GetAttrString(pyMain, fname);
if (!pFunc) {
@ -83,13 +84,16 @@ void FixPythonInvoke::end_of_step()
{
PyGILState_STATE gstate = PyGILState_Ensure();
PyObject * ptr = PY_VOID_POINTER(lmp);
PyObject * arglist = Py_BuildValue("(O)", ptr);
PyObject *ptr = PY_VOID_POINTER(lmp);
PyObject *arglist = Py_BuildValue("(O)", ptr);
PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
Py_DECREF(arglist);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result)
error->all(FLERR,"Fix python/invoke end_of_step() method failed");
}
/* ---------------------------------------------------------------------- */
@ -100,11 +104,14 @@ void FixPythonInvoke::post_force(int vflag)
PyGILState_STATE gstate = PyGILState_Ensure();
PyObject * ptr = PY_VOID_POINTER(lmp);
PyObject * arglist = Py_BuildValue("(Oi)", ptr, vflag);
PyObject *ptr = PY_VOID_POINTER(lmp);
PyObject *arglist = Py_BuildValue("(Oi)", ptr, vflag);
PyObject * result = PyEval_CallObject((PyObject*)pFunc, arglist);
PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
Py_DECREF(arglist);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result)
error->all(FLERR,"Fix python/invoke post_force() method failed");
}

55
src/PYTHON/fix_python_move.cpp
View File

@ -17,6 +17,7 @@
#include "fix_python_move.h"
#include "comm.h"
#include "error.h"
#include "lmppython.h"
#include "python_compat.h"
@ -42,13 +43,13 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
PyGILState_STATE gstate = PyGILState_Ensure();
// 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("."));
// create integrator instance
char * full_cls_name = arg[3];
char * lastpos = strrchr(full_cls_name, '.');
char *full_cls_name = arg[3];
char *lastpos = strrchr(full_cls_name, '.');
if (lastpos == nullptr) {
error->all(FLERR,"Fix python/integrate requires fully qualified class name");
@ -57,14 +58,14 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
size_t module_name_length = strlen(full_cls_name) - strlen(lastpos);
size_t cls_name_length = strlen(lastpos)-1;
char * module_name = new char[module_name_length+1];
char * cls_name = new char[cls_name_length+1];
char *module_name = new char[module_name_length+1];
char *cls_name = new char[cls_name_length+1];
strncpy(module_name, full_cls_name, module_name_length);
module_name[module_name_length] = 0;
strcpy(cls_name, lastpos+1);
PyObject * pModule = PyImport_ImportModule(module_name);
PyObject *pModule = PyImport_ImportModule(module_name);
if (!pModule) {
PyErr_Print();
PyErr_Clear();
@ -86,9 +87,9 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
delete [] module_name;
delete [] cls_name;
PyObject * ptr = PY_VOID_POINTER(lmp);
PyObject * arglist = Py_BuildValue("(O)", ptr);
PyObject * py_move_obj = PyObject_CallObject(py_move_type, arglist);
PyObject *ptr = PY_VOID_POINTER(lmp);
PyObject *arglist = Py_BuildValue("(O)", ptr);
PyObject *py_move_obj = PyObject_CallObject(py_move_type, arglist);
Py_DECREF(arglist);
if (!py_move_obj) {
@ -136,10 +137,12 @@ void FixPythonMove::init()
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'init' method'");
error->all(FLERR,"Could not find 'init()' method'");
}
PyObject * result = PyEval_CallObject(py_init, nullptr);
PyObject *result = PyEval_CallObject(py_init, nullptr);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move init() method failed");
}
/* ---------------------------------------------------------------------- */
@ -155,10 +158,13 @@ void FixPythonMove::initial_integrate(int vflag)
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'initial_integrate' method'");
}
PyObject * arglist = Py_BuildValue("(i)", vflag);
PyObject * result = PyEval_CallObject(py_initial_integrate, arglist);
PyObject *arglist = Py_BuildValue("(i)", vflag);
PyObject *result = PyEval_CallObject(py_initial_integrate, arglist);
Py_DECREF(arglist);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move initial_integrate() "
"method failed");
}
/* ---------------------------------------------------------------------- */
@ -174,8 +180,11 @@ void FixPythonMove::final_integrate()
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'final_integrate' method'");
}
PyObject * result = PyEval_CallObject(py_final_integrate, nullptr);
PyObject *result = PyEval_CallObject(py_final_integrate, nullptr);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move final_integrate() method "
"failed");
}
/* ---------------------------------------------------------------------- */
@ -191,10 +200,13 @@ void FixPythonMove::initial_integrate_respa(int vflag, int ilevel, int iloop)
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'initial_integrate_respa' method'");
}
PyObject * arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
PyObject * result = PyEval_CallObject(py_initial_integrate_respa, arglist);
PyObject *arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
PyObject *result = PyEval_CallObject(py_initial_integrate_respa, arglist);
Py_DECREF(arglist);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move initial_integrate_respa() "
"method failed");
}
/* ---------------------------------------------------------------------- */
@ -210,10 +222,13 @@ void FixPythonMove::final_integrate_respa(int ilevel, int iloop)
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'final_integrate_respa' method'");
}
PyObject * arglist = Py_BuildValue("(ii)", ilevel, iloop);
PyObject * result = PyEval_CallObject(py_final_integrate_respa, arglist);
PyObject *arglist = Py_BuildValue("(ii)", ilevel, iloop);
PyObject *result = PyEval_CallObject(py_final_integrate_respa, arglist);
Py_DECREF(arglist);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move final_integrate_respa() "
"method failed");
}
/* ---------------------------------------------------------------------- */
@ -229,6 +244,8 @@ void FixPythonMove::reset_dt()
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'reset_dt' method'");
}
PyObject * result = PyEval_CallObject(py_reset_dt, nullptr);
PyObject *result = PyEval_CallObject(py_reset_dt, nullptr);
if (!result && (comm->me == 0)) PyErr_Print();
PyGILState_Release(gstate);
if (!result) error->all(FLERR,"Fix python/move reset_dt() method failed");
}