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