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123456789101112131415161718192021222324252627282930313233343536373839404142434445464748495051{ lib, lammps, stdenv, buildPythonPackage,}:
let LAMMPS_SHARED_LIB = "${lib.getLib lammps}/lib/liblammps${stdenv.hostPlatform.extensions.library}";inbuildPythonPackage { 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 ]; };}