e7fa0a6bac
- update lammps python package to use setuptools - refactor MLIAP classes into lammps python package lammps.mliap package - change TorchWrapper to use dtype and device as arguments - turn activation of mliappy into functions (was a class) - add a check to see if python interpreter is compatible with python lib calls internal to lammps mliap_model_python_couple.pyx: - load models ending in '.pt' or '.pth' with pytorch rather than pickle
53 lines
2.2 KiB
Python
53 lines
2.2 KiB
Python
# ----------------------------------------------------------------------
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# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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# http://lammps.sandia.gov, Sandia National Laboratories
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# Steve Plimpton, sjplimp@sandia.gov
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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.util
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import importlib.machinery
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def activate_mliappy(lmp):
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try:
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# Begin Importlib magic to find the embedded python module
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# This is needed because the filename for liblammps does not
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# match the spec for normal python modules, wherein
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# file names match with PyInit function names.
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# Also, python normally doesn't look for extensions besides '.so'
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# We fix both of these problems by providing an explict
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# path to the extension module 'mliap_model_python_couple' in
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path = lmp.lib._name
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loader = importlib.machinery.ExtensionFileLoader('mliap_model_python_couple', path)
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spec = importlib.util.spec_from_loader('mliap_model_python_couple', loader)
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module = importlib.util.module_from_spec(spec)
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sys.modules['mliap_model_python_couple'] = module
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spec.loader.exec_module(module)
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# End Importlib magic to find the embedded python module
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except Exception as ee:
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raise ImportError("Could not load MLIAP 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("MLIAP 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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