{ lib , fetchPypi , buildPythonPackage , pymatgen , marshmallow , pyyaml , pygmo , pandas , scipy , numpy , scikitlearn , lammps-cython , pymatgen-lammps , pytestrunner , pytest , pytestcov , pytest-benchmark , isPy3k , openssh }: buildPythonPackage rec { pname = "dftfit"; version = "0.5.1"; disabled = (!isPy3k); src = fetchPypi { inherit pname version; sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df"; }; buildInputs = [ pytestrunner ]; checkInputs = [ pytest pytestcov pytest-benchmark openssh ]; propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo pandas scipy numpy scikitlearn lammps-cython pymatgen-lammps ]; # tests require git lfs download. and is quite large so skip tests doCheck = false; meta = { description = "Ab-Initio Molecular Dynamics Potential Development"; homepage = "https://gitlab.com/costrouc/dftfit"; license = lib.licenses.mit; maintainers = with lib.maintainers; [ costrouc ]; }; }