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{ stdenv
, lib
, fetchFromGitHub
, fetchpatch2
, gfortran
, meson
, ninja
, pkg-config
, python3
, blas
, lapack
, mctc-lib
, mstore
}:
assert !blas.isILP64 && !lapack.isILP64;
stdenv.mkDerivation rec {
pname = "multicharge";
version = "0.2.0";
src = fetchFromGitHub {
owner = "grimme-lab";
repo = pname;
rev = "v${version}";
hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
};
patches = [
# Fix finding of MKL for Intel 2021 and newer
# Also fix finding mstore
# https://github.com/grimme-lab/multicharge/pull/20
(fetchpatch2 {
url = "https://github.com/grimme-lab/multicharge/commit/98a11ac524cd2a1bd9e2aeb8f4429adb2d76ee8.patch";
hash = "sha256-zZ2pcbyaHjN2ZxpMhlqUtIXImrVsLk/8WIcb9IYPgBw=";
})
];
nativeBuildInputs = [ gfortran meson ninja pkg-config python3 ];
buildInputs = [ blas lapack mctc-lib mstore ];
outputs = [ "out" "dev" ];
doCheck = true;
postPatch = ''
patchShebangs --build config/install-mod.py
'';
preCheck = ''
export OMP_NUM_THREADS=2
'';
meta = with lib; {
description = "Electronegativity equilibration model for atomic partial charges";
mainProgram = "multicharge";
license = licenses.asl20;
homepage = "https://github.com/grimme-lab/multicharge";
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}
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