Changes to MLIAP python

- 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
This commit is contained in:
Nicholas Lubbers
2020-12-21 11:51:10 -07:00
parent 4c7f71bef3
commit e7fa0a6bac
11 changed files with 135 additions and 105 deletions

View File

@ -1,6 +1,6 @@
# this only installs the LAMMPS python package
# it assumes the LAMMPS shared library is already installed
from distutils.core import setup
from setuptools import setup, find_packages
import os
LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__))
@ -22,5 +22,5 @@ setup(
url = "https://lammps.sandia.gov",
description = "LAMMPS Molecular Dynamics Python package",
license = "GPL",
packages=["lammps"]
packages=find_packages(),
)