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
27 lines
880 B
Python
27 lines
880 B
Python
# this only installs the LAMMPS python package
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# it assumes the LAMMPS shared library is already installed
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from setuptools import setup, find_packages
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import os
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LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__))
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LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR)
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LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src')
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def get_lammps_version():
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with open(os.path.join(LAMMPS_SOURCE_DIR, 'version.h'), 'r') as f:
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line = f.readline()
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start_pos = line.find('"')+1
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end_pos = line.find('"', start_pos)
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return "".join(line[start_pos:end_pos].split())
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setup(
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name = "lammps",
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version = get_lammps_version(),
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author = "Steve Plimpton",
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author_email = "sjplimp@sandia.gov",
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url = "https://lammps.sandia.gov",
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description = "LAMMPS Molecular Dynamics Python package",
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license = "GPL",
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packages=find_packages(),
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)
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