pyrox.dev
1{ lib
2, fetchurl
3, buildPythonPackage
4, numpy
5, scipy
6, matplotlib
7, flask
8, pillow
9, psycopg2
10}:
11
12buildPythonPackage rec {
13 version = "3.16.2";
14 pname = "ase";
15
16 src = fetchurl {
17 url = "https://gitlab.com/${pname}/${pname}/-/archive/${version}/${pname}-${version}.tar.gz";
18 sha256 = "171j3f4a261cfnqjq98px5fldxql65i3jgf60wc945xvh0mbc8ds";
19 };
20
21 propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ];
22
23 checkPhase = ''
24 $out/bin/ase test
25 '';
26
27 # tests just hang most likely due to something with subprocesses and cli
28 doCheck = false;
29
30 meta = {
31 description = "Atomic Simulation Environment";
32 homepage = https://wiki.fysik.dtu.dk/ase/;
33 license = lib.licenses.lgpl21Plus;
34 maintainers = with lib.maintainers; [ costrouc ];
35 };
36}