mirror of
https://github.com/NixOS/nixpkgs.git
synced 2024-12-25 03:17:13 +00:00
48 lines
1 KiB
Nix
48 lines
1 KiB
Nix
{ 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 ];
|
|
};
|
|
}
|