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