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pythonPackages.dftfit: cleanup, add import check

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Sandro Jäckel 2021-02-15 23:52:36 +01:00
parent 499ce18520
commit 0e9e705e4f
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1 changed files with 15 additions and 10 deletions
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25
pkgs/development/python-modules/dftfit/default.nix
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@ -12,11 +12,7 @@
, lammps-cython
, pymatgen-lammps
, pytestrunner
, pytest
, pytestcov
, pytest-benchmark
, isPy3k
, openssh
}:
buildPythonPackage rec {
@ -25,18 +21,27 @@ buildPythonPackage rec {
disabled = (!isPy3k);
src = fetchPypi {
inherit pname version;
sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df";
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 ];
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;
pythonImportsCheck = [ "dftfit" ];
meta = {
description = "Ab-Initio Molecular Dynamics Potential Development";