pyrox.dev
1{ buildPythonPackage, lib, fetchFromGitHub, gfortran
2, makeWrapper, numpy, pytest, mock, pytest-mock
3} :
4
5buildPythonPackage rec {
6 name = "i-pi";
7 version = "2.4.0";
8
9 src = fetchFromGitHub {
10 owner = "i-pi";
11 repo = "i-pi";
12 rev = "v${version}";
13 sha256 = "0d0ag57aa0fsqjwya27fyj8alimjvlxzgh6hxjqy1k4ap9h3n1cy";
14 };
15
16 nativeBuildInputs = [
17 gfortran
18 makeWrapper
19 ];
20
21 propagatedBuildInputs = [ numpy ];
22
23 checkInputs = [
24 pytest
25 mock
26 pytest-mock
27 ];
28
29 postFixup = ''
30 wrapProgram $out/bin/i-pi \
31 --set IPI_ROOT $out
32 '';
33
34 meta = with lib; {
35 description = "A universal force engine for ab initio and force field driven (path integral) molecular dynamics";
36 license = with licenses; [ gpl3Only mit ];
37 homepage = "http://ipi-code.org/";
38 platforms = platforms.linux;
39 maintainers = [ maintainers.sheepforce ];
40 };
41}