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

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{ lib
, fetchPypi
, buildPythonPackage
, numpy
, scipy
, matplotlib
, flask
, pillow
, psycopg2
}:
buildPythonPackage rec {
pname = "ase";
version = "3.17.0";
src = fetchPypi {
inherit pname version;
sha256 = "1d4gxypaahby45zcpl0rffcn2z7n55dg9lcd8sv6jjsmbbf9vr4g";
};
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 = with lib; {
description = "Atomic Simulation Environment";
homepage = https://wiki.fysik.dtu.dk/ase/;
license = licenses.lgpl21Plus;
maintainers = with maintainers; [ costrouc ];
};
}