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{ stdenv
, lib
, fetchFromGitHub
, cmake
, blas
# Check Inputs
, python3
}:
stdenv.mkDerivation rec {
pname = "libcint";
version = "5.4.0";
src = fetchFromGitHub {
owner = "sunqm";
repo = "libcint";
rev = "v${version}";
hash = "sha256-U+ZlD/I7RHtdYNbFhAmeU4qREe45dYJDIAC3Bup2tr0=";
};
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;
nativeCheckInputs = [ 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 ];
};
}
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