diff options
Diffstat (limited to 'nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix')
-rw-r--r-- | nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix | 30 |
1 files changed, 30 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix new file mode 100644 index 000000000000..7f8ef3dc47d7 --- /dev/null +++ b/nixpkgs/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 ]; + }; +} |