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{ 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 = "0.5.0";
disabled = (!isPy3k);
src = fetchPypi {
inherit pname version;
sha256 = "fd9e777157669d004e7c25adce3e7c697234283384c99aa0c23454173a14a7a8";
};
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 ];
};
}
|
