83 lines
3.2 KiB
Python
83 lines
3.2 KiB
Python
# ----------------------------------------------------------------------
|
|
# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
# https://www.lammps.org/ Sandia National Laboratories
|
|
# Steve Plimpton, sjplimp@sandia.gov
|
|
#
|
|
# Copyright (2003) Sandia Corporation. Under the terms of Contract
|
|
# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
|
# certain rights in this software. This software is distributed under
|
|
# the GNU General Public License.
|
|
#
|
|
# See the README file in the top-level LAMMPS directory.
|
|
# -------------------------------------------------------------------------
|
|
|
|
# ----------------------------------------------------------------------
|
|
# Contributing author: Nicholas Lubbers (LANL)
|
|
# -------------------------------------------------------------------------
|
|
|
|
|
|
import sys
|
|
import importlib
|
|
import importlib.util
|
|
import importlib.machinery
|
|
import importlib.abc
|
|
|
|
from ctypes import pythonapi, c_int, c_void_p, py_object
|
|
|
|
# This dynamic loader imports a python module embedded in a shared library.
|
|
# The default value of api_version is 1013 because it has been stable since 2006.
|
|
class DynamicLoader(importlib.abc.Loader):
|
|
def __init__(self,module_name,library,api_version=1013):
|
|
self.api_version = api_version
|
|
|
|
attr = "PyInit_"+module_name
|
|
initfunc = getattr(library,attr)
|
|
# c_void_p is standin for PyModuleDef *
|
|
initfunc.restype = c_void_p
|
|
initfunc.argtypes = ()
|
|
self.module_def = initfunc()
|
|
|
|
def create_module(self, spec):
|
|
createfunc = pythonapi.PyModule_FromDefAndSpec2
|
|
# c_void_p is standin for PyModuleDef *
|
|
createfunc.argtypes = c_void_p, py_object, c_int
|
|
createfunc.restype = py_object
|
|
module = createfunc(self.module_def, spec, self.api_version)
|
|
return module
|
|
|
|
def exec_module(self, module):
|
|
execfunc = pythonapi.PyModule_ExecDef
|
|
# c_void_p is standin for PyModuleDef *
|
|
execfunc.argtypes = py_object, c_void_p
|
|
execfunc.restype = c_int
|
|
result = execfunc(module, self.module_def)
|
|
if result<0:
|
|
raise ImportError()
|
|
|
|
def activate_mliappy(lmp):
|
|
try:
|
|
library = lmp.lib
|
|
module_names = ["mliap_model_python_couple", "mliap_unifiedpy"]
|
|
api_version = library.lammps_PYTHON_API_VERSION()
|
|
|
|
for module_name in module_names:
|
|
# Make Machinery
|
|
loader = DynamicLoader(module_name,library,api_version)
|
|
spec = importlib.util.spec_from_loader(module_name,loader)
|
|
|
|
# Do the import
|
|
module = importlib.util.module_from_spec(spec)
|
|
sys.modules[module_name] = module
|
|
spec.loader.exec_module(module)
|
|
except Exception as ee:
|
|
raise ImportError("Could not load ML-IAP python coupling module.") from ee
|
|
|
|
def load_model(model):
|
|
try:
|
|
import mliap_model_python_couple
|
|
except ImportError as ie:
|
|
raise ImportError("ML-IAP python module must be activated before loading\n"
|
|
"the pair style. Call lammps.mliap.activate_mliappy(lmp)."
|
|
) from ie
|
|
mliap_model_python_couple.load_from_python(model)
|