nixpkgs/pkgs/development/libraries/libcint/default.nix
Drew Risinger 3e5789a223 libcint: init at 3.0.19
C library of general GTO integrals for quantum chemistry.

Requirement for pyscf, which is a requirement for qiskit-aqua.
2020-02-03 17:11:21 -05:00

46 lines
1.2 KiB
Nix

{ stdenv
, lib
, fetchFromGitHub
, cmake
, openblas
# Check Inputs
, python2
}:
stdenv.mkDerivation rec {
pname = "libcint";
version = "3.0.19";
src = fetchFromGitHub {
owner = "sunqm";
repo = "libcint";
rev = "v${version}";
sha256 = "0x613f2hiqi2vbhp20fcl7rhxb07f2714lplzd0vkvv07phagip9";
};
nativeBuildInputs = [ cmake ];
buildInputs = [ openblas ];
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 ];
};
}