Transform LAMMPS Python module into package

- Moves lammps.py into its own package
- Imports entire module in __init__.py
- Changes both how legacy and CMake build systems install
- Added traditional setup.py for Python-only installation

Note: the CMake install target runs setup.py build and install
in a way that produces files in CMAKE_BINARY_DIR/python instead
of python/build. This is to maintain out-of-source compilation
support.
This commit is contained in:
Richard Berger
2020-12-15 15:11:21 -05:00
parent 1fee2add51
commit aca2eefce5
6 changed files with 60 additions and 32 deletions

26
python/setup.py Normal file
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@ -0,0 +1,26 @@
# this only installs the LAMMPS python package
# it assumes the LAMMPS shared library is already installed
from distutils.core import setup
import os
LAMMPS_PYTHON_DIR = os.path.dirname(os.path.realpath(__file__))
LAMMPS_DIR = os.path.dirname(LAMMPS_PYTHON_DIR)
LAMMPS_SOURCE_DIR = os.path.join(LAMMPS_DIR, 'src')
def get_lammps_version():
with open(os.path.join(LAMMPS_SOURCE_DIR, 'version.h'), 'r') as f:
line = f.readline()
start_pos = line.find('"')+1
end_pos = line.find('"', start_pos)
return "".join(line[start_pos:end_pos].split())
setup(
name = "lammps",
version = get_lammps_version(),
author = "Steve Plimpton",
author_email = "sjplimp@sandia.gov",
url = "https://lammps.sandia.gov",
description = "LAMMPS Molecular Dynamics Python package",
license = "GPL",
packages=["lammps"]
)