From 852eac2b27834a30179116def7e7ab4e9d01cc95 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marcel=20M=C3=BCller?= Date: Thu, 21 Nov 2024 11:21:54 +0100 Subject: [PATCH 1/2] add tblite dependency MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Signed-off-by: Marcel Müller --- Formula/tblite.rb | 46 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 46 insertions(+) create mode 100644 Formula/tblite.rb diff --git a/Formula/tblite.rb b/Formula/tblite.rb new file mode 100644 index 0000000..3bcb501 --- /dev/null +++ b/Formula/tblite.rb @@ -0,0 +1,46 @@ +class Tblite < Formula + desc "Light-weight tight-binding framework" + homepage "https://github.com/tblite/tblite" + url "https://github.com/tblite/tblite/archive/refs/tags/v0.4.0.tar.gz" + sha256 "c4a67dfbe04827095fd7598183e076fa3017a5a475c4f90fd28e78992dc19ea7" + license "LGPL-3.0-or-later" + + bottle do + root_url "https://github.com/grimme-lab/homebrew-qc/releases/download/tblite-0.3.0" + sha256 cellar: :any, monterey: "765a780985e332058a0288a6f22623ba06d07115bce7dc8af29037bcb5e92e1a" + sha256 cellar: :any, big_sur: "df658b218a4dbb132f190447638e3fc15f7d9c001eb576e80c13ea46e628274e" + sha256 x86_64_linux: "d07351e809391edca09133abb2d34ff3cf866b3b00d34ed5dc353dc04dc1bdb3" + end + + depends_on "asciidoctor" => :build + depends_on "meson" => :build + depends_on "ninja" => :build + depends_on "pkg-config" => :build + depends_on "gcc" + depends_on "openblas" + depends_on "mctc-lib" + depends_on "dftd4" + depends_on "mstore" + depends_on "multicharge" + depends_on "s-dftd3" + depends_on "toml-f" + fails_with gcc: "4" + fails_with gcc: "5" + fails_with gcc: "6" + fails_with gcc: "7" + fails_with :clang + + def install + ENV.fortran + meson_args = std_meson_args + meson_args << "-Dlapack=openblas" + system "meson", "setup", "_build", *meson_args + system "meson", "compile", "-C", "_build" + system "meson", "test", "-C", "_build", "--no-rebuild", "--num-processes", "1" + system "meson", "install", "-C", "_build", "--no-rebuild" + end + + test do + system "#{bin}/tblite", "--version" + end +end From c08dacbfede68e3d7bc8ae895387afa228fd8b03 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Marcel=20M=C3=BCller?= Date: Thu, 21 Nov 2024 11:27:57 +0100 Subject: [PATCH 2/2] re-order dependencies MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Signed-off-by: Marcel Müller --- Formula/tblite.rb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Formula/tblite.rb b/Formula/tblite.rb index 3bcb501..009f8ed 100644 --- a/Formula/tblite.rb +++ b/Formula/tblite.rb @@ -16,12 +16,12 @@ class Tblite < Formula depends_on "meson" => :build depends_on "ninja" => :build depends_on "pkg-config" => :build + depends_on "dftd4" depends_on "gcc" - depends_on "openblas" depends_on "mctc-lib" - depends_on "dftd4" depends_on "mstore" depends_on "multicharge" + depends_on "openblas" depends_on "s-dftd3" depends_on "toml-f" fails_with gcc: "4"