83 lines
1.3 KiB
Nix
83 lines
1.3 KiB
Nix
|
{
|
||
|
|
stdenv,
|
||
|
|
lib,
|
||
|
|
fetchFromGitHub,
|
||
|
|
gfortran,
|
||
|
|
meson,
|
||
|
|
ninja,
|
||
|
|
cmake,
|
||
|
|
pkg-config,
|
||
|
|
mctc-lib,
|
||
|
|
mstore,
|
||
|
|
toml-f,
|
||
|
|
blas,
|
||
|
|
buildType ? "meson",
|
||
|
|
}:
|
||
|
|
|
||
|
|
assert !blas.isILP64;
|
||
|
|
assert (
|
||
|
|
builtins.elem buildType [
|
||
|
|
"meson"
|
||
|
|
"cmake"
|
||
|
|
]
|
||
|
|
);
|
||
|
|
|
||
|
|
stdenv.mkDerivation rec {
|
||
|
|
pname = "simple-dftd3";
|
||
|
|
version = "1.2.1";
|
||
|
|
|
||
|
|
src = fetchFromGitHub {
|
||
|
|
owner = "dftd3";
|
||
|
|
repo = "simple-dftd3";
|
||
|
|
tag = "v${version}";
|
||
|
|
hash = "sha256-c4xctcMcPQ70ippqbwtinygmnZ5en6ZGF5/v0ZWtzys=";
|
||
|
|
};
|
||
|
|
|
||
|
|
patches = [
|
||
|
|
./cmake.patch
|
||
|
|
];
|
||
|
|
|
||
|
|
nativeBuildInputs = [
|
||
|
|
gfortran
|
||
|
|
pkg-config
|
||
|
|
]
|
||
|
|
++ lib.optionals (buildType == "meson") [
|
||
|
|
meson
|
||
|
|
ninja
|
||
|
|
]
|
||
|
|
++ lib.optional (buildType == "cmake") cmake;
|
||
|
|
|
||
|
|
buildInputs = [
|
||
|
|
mctc-lib
|
||
|
|
mstore
|
||
|
|
toml-f
|
||
|
|
blas
|
||
|
|
];
|
||
|
|
|
||
|
|
outputs = [
|
||
|
|
"out"
|
||
|
|
"dev"
|
||
|
|
];
|
||
|
|
|
||
|
|
cmakeFlags = [
|
||
|
|
(lib.strings.cmakeBool "BUILD_SHARED_LIBS" (!stdenv.hostPlatform.isStatic))
|
||
|
|
];
|
||
|
|
|
||
|
|
doCheck = true;
|
||
|
|
preCheck = ''
|
||
|
|
export OMP_NUM_THREADS=2
|
||
|
|
'';
|
||
|
|
|
||
|
|
meta = with lib; {
|
||
|
|
description = "Reimplementation of the DFT-D3 program";
|
||
|
|
mainProgram = "s-dftd3";
|
||
|
|
license = with licenses; [
|
||
|
|
lgpl3Only
|
||
|
|
gpl3Only
|
||
|
|
];
|
||
|
|
homepage = "https://github.com/dftd3/simple-dftd3";
|
||
|
|
platforms = platforms.linux;
|
||
|
|
maintainers = [ maintainers.sheepforce ];
|
||
|
|
};
|
||
|
|
}
|