tjh.dev
1{ lib
2, fetchPypi
3, buildPythonPackage
4, numpy
5, scipy
6, matplotlib
7, flask
8, pillow
9, psycopg2
10}:
11
12buildPythonPackage rec {
13 pname = "ase";
14 version = "3.17.0";
15
16 src = fetchPypi {
17 inherit pname version;
18 sha256 = "1d4gxypaahby45zcpl0rffcn2z7n55dg9lcd8sv6jjsmbbf9vr4g";
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 = with lib; {
31 description = "Atomic Simulation Environment";
32 homepage = https://wiki.fysik.dtu.dk/ase/;
33 license = licenses.lgpl21Plus;
34 maintainers = with maintainers; [ costrouc ];
35 };
36}