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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 , lammps-cython
, pymatgen-lammps , pymatgen-lammps
, pytestrunner , pytestrunner
, pytest
, pytestcov
, pytest-benchmark
, isPy3k , isPy3k
, openssh
}: }:
buildPythonPackage rec { buildPythonPackage rec {
@ -25,18 +21,27 @@ buildPythonPackage rec {
disabled = (!isPy3k); disabled = (!isPy3k);
src = fetchPypi { src = fetchPypi {
inherit pname version; inherit pname version;
sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df"; sha256 = "4dcbde48948835dcf2d49d6628c9df5747a8ec505d517e374b8d6c7fe95892df";
}; };
buildInputs = [ pytestrunner ]; buildInputs = [ pytestrunner ];
checkInputs = [ pytest pytestcov pytest-benchmark openssh ]; propagatedBuildInputs = [
propagatedBuildInputs = [ pymatgen marshmallow pyyaml pygmo pymatgen
pandas scipy numpy scikitlearn marshmallow
lammps-cython pymatgen-lammps ]; pyyaml
pygmo
pandas
scipy
numpy
scikitlearn
lammps-cython
pymatgen-lammps
];
# tests require git lfs download. and is quite large so skip tests # tests require git lfs download. and is quite large so skip tests
doCheck = false; doCheck = false;
pythonImportsCheck = [ "dftfit" ];
meta = { meta = {
description = "Ab-Initio Molecular Dynamics Potential Development"; description = "Ab-Initio Molecular Dynamics Potential Development";