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{ stdenv
, lib
, fetchFromGitHub
, fetchpatch
, cmake
, gfortran
, blas
, lapack
, mctc-lib
, mstore
, toml-f
, multicharge
, dftd4
, simple-dftd3
}:
assert !blas.isILP64 && !lapack.isILP64;
stdenv.mkDerivation rec {
pname = "tblite";
version = "0.3.0";
src = fetchFromGitHub {
owner = "tblite";
repo = pname;
rev = "v${version}";
hash = "sha256-R7CAFG/x55k5Ieslxeq+DWq1wPip4cI+Yvn1cBbeVNs=";
};
patches = [
# toml-f 0.4 compatibility
(fetchpatch {
url = "https://github.com/tblite/tblite/commit/da759fd02b8fbf470a5c6d3df9657cca6b1d0a9a.diff";
hash = "sha256-VaeA2VyK+Eas432HMSpJ0lXxHBBNGpfkUO1eHeWpYl0=";
})
];
# Fix the Pkg-Config files for doubled store paths
postPatch = ''
substituteInPlace config/template.pc \
--replace "\''${prefix}/" ""
'';
nativeBuildInputs = [ cmake gfortran ];
buildInputs = [
blas
lapack
mctc-lib
mstore
toml-f
multicharge
dftd4
simple-dftd3
];
outputs = [ "out" "dev" ];
cmakeFlags = [
"-DBUILD_SHARED_LIBS=${if stdenv.hostPlatform.isStatic then "OFF" else "ON"}"
];
doCheck = true;
preCheck = ''
export OMP_NUM_THREADS=2
'';
meta = with lib; {
description = "Light-weight tight-binding framework";
license = with licenses; [ gpl3Plus lgpl3Plus ];
homepage = "https://github.com/tblite/tblite";
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}
|