pyrox.dev
lol
1{
2 stdenv,
3 lib,
4 fetchFromGitHub,
5 cmake,
6 blas,
7 # Check Inputs
8 python3,
9}:
10
11stdenv.mkDerivation rec {
12 pname = "libcint";
13 version = "6.1.3";
14
15 src = fetchFromGitHub {
16 owner = "sunqm";
17 repo = "libcint";
18 rev = "v${version}";
19 hash = "sha256-k9luTarszZAqh33SzPMM3BYj01HT7cfTipt44nSC+2A=";
20 };
21
22 postPatch = ''
23 sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py
24 '';
25
26 nativeBuildInputs = [ cmake ];
27 buildInputs = [ blas ];
28 cmakeFlags = [
29 "-DENABLE_TEST=1"
30 "-DQUICK_TEST=1"
31 "-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
32 "-DWITH_RANGE_COULOMB:STRING=1"
33 "-DWITH_FORTRAN:STRING=1"
34 "-DMIN_EXPCUTOFF:STRING=20"
35 ];
36
37 strictDeps = true;
38
39 doCheck = true;
40 nativeCheckInputs = [ python3.pkgs.numpy ];
41
42 meta = with lib; {
43 description = "General GTO integrals for quantum chemistry";
44 longDescription = ''
45 libcint is an open source library for analytical Gaussian integrals.
46 It provides C/Fortran API to evaluate one-electron / two-electron
47 integrals for Cartesian / real-spheric / spinor Gaussian type functions.
48 '';
49 homepage = "http://wiki.sunqm.net/libcint";
50 downloadPage = "https://github.com/sunqm/libcint";
51 changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog";
52 license = licenses.bsd2;
53 maintainers = with maintainers; [ drewrisinger ];
54 platforms = platforms.unix;
55 };
56}