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Initial commit of mliap unified work

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This commit is contained in:
Steven Ray Anaya
2022-04-15 14:22:46 -06:00
parent cd8cdc711c
commit ebbace403a
19 changed files with 1046 additions and 34 deletions
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5
src/PYTHON/python_impl.cpp
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@ -29,10 +29,12 @@
#ifdef MLIAP_PYTHON
#include "mliap_model_python.h"
#include "mliap_unified.h"
// The above should somehow really be included in the next file.
// We could get around this with cython --capi-reexport-cincludes
// However, that exposes -too many- headers.
#include "mliap_model_python_couple.h"
#include "mliap_unifiedpy.h"
#endif
using namespace LAMMPS_NS;
@ -66,6 +68,9 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp)
// This -must- happen before python is initialized.
int err = PyImport_AppendInittab("mliap_model_python_couple", PyInit_mliap_model_python_couple);
if (err) error->all(FLERR, "Could not register MLIAPPY embedded python module.");
err = PyImport_AppendInittab("mliap_unifiedpy", PyInit_mliap_unifiedpy);
if (err) error->all(FLERR, "Could not register MLIAPPY unified embedded python module.");
#endif
Py_Initialize();