From ec92453a348707218c8650b679d8aa19fb636370 Mon Sep 17 00:00:00 2001 From: Phillip Date: Mon, 21 Jun 2021 10:22:19 +0200 Subject: [PATCH] xcfun: init at 2.1.1 Update pkgs/development/libraries/science/chemistry/xcfun/default.nix Co-authored-by: Sandro Update pkgs/development/libraries/science/chemistry/xcfun/default.nix Co-authored-by: Sandro Update pkgs/development/libraries/science/chemistry/xcfun/default.nix Co-authored-by: Sandro Update pkgs/development/libraries/science/chemistry/xcfun/default.nix Co-authored-by: Sandro Update pkgs/development/libraries/science/chemistry/xcfun/default.nix Co-authored-by: Sandro --- .../science/chemistry/xcfun/default.nix | 30 +++++++++++++++++++ pkgs/top-level/all-packages.nix | 2 ++ 2 files changed, 32 insertions(+) create mode 100644 pkgs/development/libraries/science/chemistry/xcfun/default.nix diff --git a/pkgs/development/libraries/science/chemistry/xcfun/default.nix b/pkgs/development/libraries/science/chemistry/xcfun/default.nix new file mode 100644 index 000000000000..7f8ef3dc47d7 --- /dev/null +++ b/pkgs/development/libraries/science/chemistry/xcfun/default.nix @@ -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 ]; + }; +} diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix index 28ea920346f5..eee2f002e8ef 100644 --- a/pkgs/top-level/all-packages.nix +++ b/pkgs/top-level/all-packages.nix @@ -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 {};