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author | Chris Ostrouchov <chris.ostrouchov@gmail.com> | 2018-08-10 16:46:44 -0400 |
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committer | Chris Ostrouchov <chris.ostrouchov@gmail.com> | 2018-08-10 16:49:06 -0400 |
commit | dc552ab32e5cf266d3a4592323fbe7196169a1ab (patch) | |
tree | c96ed9aaf72fb1d9aed8e7ba5941a7e99ad60302 /pkgs/development | |
parent | fb40e62657337f254dcf28157765d86cb60e2183 (diff) | |
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pythonPackages.lammps-cython: init at 0.5.7
- python 3+ - all tests pass - fetchurl since project based in gitlab and to run tests
Diffstat (limited to 'pkgs/development')
-rw-r--r-- | pkgs/development/python-modules/lammps-cython/default.nix | 53 |
1 files changed, 53 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/lammps-cython/default.nix b/pkgs/development/python-modules/lammps-cython/default.nix new file mode 100644 index 000000000000..501e4adc21d6 --- /dev/null +++ b/pkgs/development/python-modules/lammps-cython/default.nix @@ -0,0 +1,53 @@ +{ lib +, fetchurl +, buildPythonPackage +, lammps-mpi +, mpi +, mpi4py +, numpy +, cython +, pymatgen +, ase +, pytestrunner +, pytest +, 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 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 ]; + }; +} |