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