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adding Pair::single() support to python pair style and examples

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with the single function, python pair styles can be massively
sped up and made compatible to accelerators, as one can translate
the analytic force and energy functions through LAMMPS into suitable
tables and then simply use the on-the-fly tables for production runs
This commit is contained in:
Axel Kohlmeyer
2017-05-17 17:20:56 -04:00
parent 45becfb235
commit 43efe9e417
9 changed files with 9743 additions and 2 deletions
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84
src/PYTHON/pair_python.cpp
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@ -35,7 +35,7 @@ using namespace LAMMPS_NS;
PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) {
respa_enable = 0;
single_enable = 0;
single_enable = 1;
writedata = 0;
restartinfo = 0;
one_coeff = 1;
@ -46,7 +46,7 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) {
py_potential = NULL;
// add current directory to PYTHONPATH
PyObject * py_path = PySys_GetObject("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
@ -353,3 +353,83 @@ double PairPython::init_one(int, int)
return cut_global;
}
/* ---------------------------------------------------------------------- */
double PairPython::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj,
double &fforce)
{
// prepare access to compute_force and compute_energy functions
PyGILState_STATE gstate = PyGILState_Ensure();
PyObject *py_pair_instance = (PyObject *) py_potential;
PyObject *py_compute_force
= PyObject_GetAttrString(py_pair_instance,"compute_force");
if (!py_compute_force) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'compute_force' method'");
}
if (!PyCallable_Check(py_compute_force)) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Python 'compute_force' is not callable");
}
PyObject *py_compute_energy
= PyObject_GetAttrString(py_pair_instance,"compute_energy");
if (!py_compute_energy) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Could not find 'compute_energy' method'");
}
if (!PyCallable_Check(py_compute_energy)) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Python 'compute_energy' is not callable");
}
PyObject *py_rsq, *py_itype, *py_jtype, *py_value;
PyObject *py_compute_args = PyTuple_New(3);
if (!py_compute_args) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Could not create tuple for 'compute' function arguments");
}
py_itype = PY_INT_FROM_LONG(itype);
PyTuple_SetItem(py_compute_args,1,py_itype);
py_jtype = PY_INT_FROM_LONG(jtype);
PyTuple_SetItem(py_compute_args,2,py_jtype);
py_rsq = PyFloat_FromDouble(rsq);
PyTuple_SetItem(py_compute_args,0,py_rsq);
py_value = PyObject_CallObject(py_compute_force,py_compute_args);
if (!py_value) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Calling 'compute_force' function failed");
}
fforce = factor_lj*PyFloat_AsDouble(py_value)/rsq;
py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
if (!py_value) {
PyErr_Print();
PyErr_Clear();
PyGILState_Release(gstate);
error->all(FLERR,"Calling 'compute_energy' function failed");
}
double evdwl = factor_lj*PyFloat_AsDouble(py_value);
Py_DECREF(py_compute_args);
PyGILState_Release(gstate);
return evdwl;
}