tjh.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 = "3.20.1";
16 disabled = isPy27;
17
18 src = fetchPypi {
19 inherit pname version;
20 sha256 = "72c81f21b6adb907595fce8d883c0231301cbd8e9f6e5ce8e98bab927054daca";
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 meta = with lib; {
33 description = "Atomic Simulation Environment";
34 homepage = "https://wiki.fysik.dtu.dk/ase/";
35 license = licenses.lgpl21Plus;
36 maintainers = with maintainers; [ costrouc ];
37 };
38}