tjh.dev
nixpkgs mirror (for testing)
github.com/NixOS/nixpkgs
nix
1{
2 stdenv,
3 lib,
4 fetchFromGitHub,
5 gfortran,
6 meson,
7 ninja,
8 pkg-config,
9 python3,
10 blas,
11 lapack,
12 mctc-lib,
13 mstore,
14}:
15
16assert !blas.isILP64 && !lapack.isILP64;
17
18stdenv.mkDerivation rec {
19 pname = "multicharge";
20 version = "0.3.1";
21
22 src = fetchFromGitHub {
23 owner = "grimme-lab";
24 repo = "multicharge";
25 rev = "v${version}";
26 hash = "sha256-8qwM3dpvFoL2WrMWNf14zYtRap0ijdfZ95XaTlkHhqQ=";
27 };
28
29 nativeBuildInputs = [
30 gfortran
31 meson
32 ninja
33 pkg-config
34 python3
35 ];
36
37 buildInputs = [
38 blas
39 lapack
40 mctc-lib
41 mstore
42 ];
43
44 outputs = [
45 "out"
46 "dev"
47 ];
48
49 doCheck = true;
50
51 postPatch = ''
52 patchShebangs --build config/install-mod.py
53 '';
54
55 preCheck = ''
56 export OMP_NUM_THREADS=2
57 '';
58
59 meta = with lib; {
60 description = "Electronegativity equilibration model for atomic partial charges";
61 mainProgram = "multicharge";
62 license = licenses.asl20;
63 homepage = "https://github.com/grimme-lab/multicharge";
64 platforms = platforms.linux;
65 maintainers = [ maintainers.sheepforce ];
66 };
67}