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{ lib
, fetchurl
, buildPythonPackage
, lammps-mpi
, mpi
, mpi4py
, numpy
, cython
, pymatgen
, ase
, pytestrunner
, pytest_4
, pytestcov
, isPy3k
, openssh
}:
buildPythonPackage rec {
pname = "lammps-cython";
version = "0.5.7";
disabled = (!isPy3k);
src = fetchurl {
url = "https://gitlab.com/costrouc/${pname}/-/archive/v${version}/${pname}-v${version}.tar.gz";
sha256 = "1wj9scmjdl00af13b5ihfccrjpikrdgkzd88ialam1nkxvxi42bl";
};
buildInputs = [ cython pytestrunner ];
checkInputs = [ pytest_4 pytestcov openssh ];
propagatedBuildInputs = [ mpi4py pymatgen ase numpy ];
preBuild = ''
echo "Creating lammps.cfg file..."
cat << EOF > lammps.cfg
[lammps]
lammps_include_dir = ${lammps-mpi}/include
lammps_library_dir = ${lammps-mpi}/lib
lammps_library = lammps_mpi
[mpi]
mpi_include_dir = ${mpi}/include
mpi_library_dir = ${mpi}/lib
mpi_library = mpi
EOF
'';
meta = {
description = "Pythonic Wrapper to LAMMPS using cython";
homepage = https://gitlab.com/costrouc/lammps-cython;
license = lib.licenses.mit;
maintainers = with lib.maintainers; [ costrouc ];
};
}
|