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xcfun: init at 2.1.1

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Update pkgs/development/libraries/science/chemistry/xcfun/default.nix

Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
Update pkgs/development/libraries/science/chemistry/xcfun/default.nix

Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
Update pkgs/development/libraries/science/chemistry/xcfun/default.nix

Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
Update pkgs/development/libraries/science/chemistry/xcfun/default.nix

Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
Update pkgs/development/libraries/science/chemistry/xcfun/default.nix

Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
This commit is contained in:
Phillip 2021-06-21 10:22:19 +02:00 committed by Phillip Seeber
parent 44b5c74960
commit ec92453a34
2 changed files with 32 additions and 0 deletions
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30
pkgs/development/libraries/science/chemistry/xcfun/default.nix Normal file
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@ -0,0 +1,30 @@
{ stdenv, lib, fetchFromGitHub, cmake, gfortran, python3 } :
stdenv.mkDerivation rec {
pname = "xcfun";
version = "2.1.1";
src = fetchFromGitHub {
owner = "dftlibs";
repo = pname;
rev = "v${version}";
sha256= "1bj70cnhbh6ziy02x988wwl7cbwaq17ld7qwhswqkgnnx8rpgxid";
};
nativeBuildInputs = [
cmake
gfortran
];
propagatedBuildInputs = [ (python3.withPackages (p: with p; [ pybind11 ])) ];
cmakeFlags = [ "-DXCFUN_MAX_ORDER=3" ];
meta = with lib; {
description = "A library of exchange-correlation functionals with arbitrary-order derivatives";
homepage = "https://github.com/dftlibs/xcfun";
license = licenses.mpl20;
platforms = platforms.linux;
maintainers = [ maintainers.sheepforce ];
};
}

2
pkgs/top-level/all-packages.nix
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@ -31992,6 +31992,8 @@ in
xcolor = callPackage ../tools/graphics/xcolor { };
xcfun = callPackage ../development/libraries/science/chemistry/xcfun { };
zthrottle = callPackage ../tools/misc/zthrottle { };
zktree = callPackage ../applications/misc/zktree {};