nixpkgs/pkgs/development/python-modules/ase/default.nix

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{ lib
, fetchurl
, buildPythonPackage
, numpy
, scipy
, matplotlib
, flask
, pillow
, psycopg2
}:
buildPythonPackage rec {
version = "3.16.2";
pname = "ase";
src = fetchurl {
url = "https://gitlab.com/${pname}/${pname}/-/archive/${version}/${pname}-${version}.tar.gz";
sha256 = "171j3f4a261cfnqjq98px5fldxql65i3jgf60wc945xvh0mbc8ds";
};
propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ];
checkPhase = ''
$out/bin/ase test
'';
# tests just hang most likely due to something with subprocesses and cli
doCheck = false;
meta = {
description = "Atomic Simulation Environment";
homepage = https://wiki.fysik.dtu.dk/ase/;
license = lib.licenses.lgpl21Plus;
maintainers = with lib.maintainers; [ costrouc ];
};
}