49 lines
1.4 KiB
Nix
49 lines
1.4 KiB
Nix
{
|
|
lib,
|
|
lammps,
|
|
stdenv,
|
|
buildPythonPackage,
|
|
}:
|
|
|
|
let
|
|
LAMMPS_SHARED_LIB = "${lib.getLib lammps}/lib/liblammps${stdenv.hostPlatform.extensions.library}";
|
|
in
|
|
buildPythonPackage {
|
|
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 ];
|
|
};
|
|
}
|