nixpkgs/pkgs/development/libraries/libcint/default.nix
Phillip Seeber dd7f587346 libcint: 4.4.0 -> 4.4.6
libcint: formatting and features


libcint: platforms
2021-11-22 12:28:47 +01:00

51 lines
1.3 KiB
Nix

{ stdenv
, lib
, fetchFromGitHub
, cmake
, blas
# Check Inputs
, python3
}:
stdenv.mkDerivation rec {
pname = "libcint";
version = "4.4.6";
src = fetchFromGitHub {
owner = "sunqm";
repo = "libcint";
rev = "v${version}";
sha256 = "sha256-eWUuORMZs6Bl/zFGYZkpgNAgJPIei+k0cQoWl+v+zxo=";
};
nativeBuildInputs = [ cmake ];
buildInputs = [ blas ];
cmakeFlags = [
"-DENABLE_TEST=1"
"-DQUICK_TEST=1"
"-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
"-DWITH_RANGE_COULOMB:STRING=1"
"-DWITH_FORTRAN:STRING=1"
"-DMIN_EXPCUTOFF:STRING=20"
];
strictDeps = true;
doCheck = true;
checkInputs = [ python3.pkgs.numpy ];
meta = with lib; {
description = "General GTO integrals for quantum chemistry";
longDescription = ''
libcint is an open source library for analytical Gaussian integrals.
It provides C/Fortran API to evaluate one-electron / two-electron
integrals for Cartesian / real-spheric / spinor Gaussian type functions.
'';
homepage = "http://wiki.sunqm.net/libcint";
downloadPage = "https://github.com/sunqm/libcint";
changelog = "https://github.com/sunqm/libcint/blob/master/ChangeLog";
license = licenses.bsd2;
maintainers = with maintainers; [ drewrisinger ];
};
}