pyrox.dev
1{ lib
2, fetchPypi
3, buildPythonPackage
4, isPy27
5, numpy
6, scipy
7, matplotlib
8, flask
9, pillow
10, psycopg2
11}:
12
13buildPythonPackage rec {
14 pname = "ase";
15 version = "3.22.1";
16 disabled = isPy27;
17
18 src = fetchPypi {
19 inherit pname version;
20 sha256 = "sha256-AE32sOoEsRFMeQ+t/kXUEl6w5TElxmqTQlr4U9gqtDI=";
21 };
22
23 propagatedBuildInputs = [ numpy scipy matplotlib flask pillow psycopg2 ];
24
25 checkPhase = ''
26 $out/bin/ase test
27 '';
28
29 # tests just hang most likely due to something with subprocesses and cli
30 doCheck = false;
31
32 pythonImportsCheck = [ "ase" ];
33
34 meta = with lib; {
35 description = "Atomic Simulation Environment";
36 homepage = "https://wiki.fysik.dtu.dk/ase/";
37 license = licenses.lgpl21Plus;
38 maintainers = with maintainers; [ costrouc ];
39 };
40}