tjh.dev
Clone of https://github.com/NixOS/nixpkgs.git (to stress-test knotserver)
1{
2 stdenv,
3 lib,
4 gfortran,
5 fetchFromGitHub,
6 cmake,
7 blas,
8 lapack,
9 python3Packages,
10}:
11
12assert blas.isILP64 == lapack.isILP64;
13
14stdenv.mkDerivation rec {
15 pname = "mopac";
16 version = "23.1.2";
17
18 src = fetchFromGitHub {
19 owner = "openmopac";
20 repo = "mopac";
21 rev = "v${version}";
22 hash = "sha256-guMPXz7nQWxnmY4f+CGIAf3MBiV00GxSEdsZQ2fAjh4=";
23 };
24
25 nativeBuildInputs = [
26 gfortran
27 cmake
28 ];
29
30 buildInputs = [
31 blas
32 lapack
33 ];
34
35 checkInputs = with python3Packages; [
36 python
37 numpy
38 ];
39
40 doCheck = true;
41
42 preCheck = ''
43 export OMP_NUM_THREADS=2
44 '';
45
46 meta = with lib; {
47 description = "Semiempirical quantum chemistry";
48 homepage = "https://github.com/openmopac/mopac";
49 license = licenses.lgpl3Plus;
50 platforms = platforms.linux;
51 maintainers = with maintainers; [
52 sheepforce
53 markuskowa
54 ];
55 };
56}