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{ stdenv
, lib
, fetchFromGitHub
, cmake
, gfortran
, 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${version}";
hash = "sha256-oUI5x5/Gd0EZBb1w+0jlJUF9X51FnkHFu8H7KctqXl0=";
};
nativeBuildInputs = [ cmake gfortran ];
buildInputs = [ blas lapack mctc-lib mstore ];
outputs = [ "out" "dev" ];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';
meta = with lib; {
description = "Electronegativity equilibration model for atomic partial charges";
license = licenses.asl20;
homepage = "https://github.com/grimme-lab/multicharge";
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}
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