46 lines
1.2 KiB
Nix
46 lines
1.2 KiB
Nix
{ stdenv
|
|
, lib
|
|
, fetchFromGitHub
|
|
, cmake
|
|
, blas
|
|
# Check Inputs
|
|
, python2
|
|
}:
|
|
|
|
stdenv.mkDerivation rec {
|
|
pname = "libcint";
|
|
version = "3.1.1";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "sunqm";
|
|
repo = "libcint";
|
|
rev = "v${version}";
|
|
sha256 = "0z1gavi7aacx68fmyzy90vzv5kff844lnxc6habs6y377dr3rwwy";
|
|
};
|
|
|
|
nativeBuildInputs = [ cmake ];
|
|
buildInputs = [ blas ];
|
|
cmakeFlags = [
|
|
"-DENABLE_TEST=1"
|
|
"-DQUICK_TEST=1"
|
|
"-DCMAKE_INSTALL_PREFIX=" # ends up double-adding /nix/store/... prefix, this avoids issue
|
|
];
|
|
|
|
doCheck = true;
|
|
# Test syntax (like print statements) is written in python2. Fixed when #33 merged: https://github.com/sunqm/libcint/pull/33
|
|
checkInputs = [ python2.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";
|
|
license = licenses.bsd2;
|
|
maintainers = with maintainers; [ drewrisinger ];
|
|
};
|
|
}
|