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|
{
lib,
lammps,
stdenv,
buildPythonPackage,
}:
let
LAMMPS_SHARED_LIB = "${lib.getLib lammps}/lib/liblammps${stdenv.hostPlatform.extensions.library}";
in
buildPythonPackage {
format = "setuptools";
inherit (lammps) pname version src;
env = {
# Needed for tests
inherit LAMMPS_SHARED_LIB;
};
# Don't perform checks if GPU is enabled - because libcuda.so cannot be opened in the sandbox
doCheck = if lammps.passthru.packages ? GPU then !lammps.passthru.packages.GPU else true;
preConfigure = ''
cd python
# Upstream assumes that the shared library is located in the same directory
# as the core.py file. We want to separate the shared library (built by
# cmake) and the Python library, so we perform this substitution:
substituteInPlace lammps/core.py \
--replace-fail \
"from inspect import getsourcefile" \
"getsourcefile = lambda f: \"${LAMMPS_SHARED_LIB}\""
'';
pythonImportsCheck = [
"lammps"
"lammps.pylammps"
];
# We could potentially run other examples, but some of them are so old that
# they don't run with nowadays' LAMMPS. This one is simple enough and recent
# enough and it works.
checkPhase = ''
python examples/mc.py examples/in.mc
'';
meta = {
description = "Python Bindings for LAMMPS";
homepage = "https://docs.lammps.org/Python_head.html";
inherit (lammps.meta) license;
maintainers = with lib.maintainers; [ doronbehar ];
};
}
|
