pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchFromGitHub,
5 gfortran,
6 makeWrapper,
7 numpy,
8 pytest,
9 mock,
10 pytest-mock,
11}:
12
13buildPythonPackage rec {
14 pname = "i-pi";
15 version = "2.6.1";
16 format = "setuptools";
17
18 src = fetchFromGitHub {
19 owner = "i-pi";
20 repo = "i-pi";
21 rev = "refs/tags/v${version}";
22 sha256 = "sha256-c1bs8ZI/dfDwKx5Df8ndtsDxESQrdbMkvrjfI6b9JTg=";
23 };
24
25 nativeBuildInputs = [
26 gfortran
27 makeWrapper
28 ];
29
30 propagatedBuildInputs = [ numpy ];
31
32 nativeCheckInputs = [
33 pytest
34 mock
35 pytest-mock
36 ];
37
38 postFixup = ''
39 wrapProgram $out/bin/i-pi \
40 --set IPI_ROOT $out
41 '';
42
43 meta = with lib; {
44 description = "A universal force engine for ab initio and force field driven (path integral) molecular dynamics";
45 license = with licenses; [
46 gpl3Only
47 mit
48 ];
49 homepage = "http://ipi-code.org/";
50 platforms = platforms.linux;
51 maintainers = [ maintainers.sheepforce ];
52 };
53}