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{
stdenv,
lib,
fetchFromGitHub,
cmake,
blas,
# Check Inputs
python3,
}:
stdenv.mkDerivation (finalAttrs: {
pname = "libcint";
version = "6.1.3";
src = fetchFromGitHub {
owner = "sunqm";
repo = "libcint";
rev = "v${finalAttrs.version}";
hash = "sha256-k9luTarszZAqh33SzPMM3BYj01HT7cfTipt44nSC+2A=";
};
postPatch = ''
sed -i 's/libcint.so/libcint${stdenv.hostPlatform.extensions.sharedLibrary}/g' testsuite/*.py
'';
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 = {
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 = lib.licenses.bsd2;
maintainers = [ ];
platforms = lib.platforms.unix;
};
})
|
