diff --git a/Formula/crest.rb b/Formula/crest.rb index 7deb176..3615f66 100644 --- a/Formula/crest.rb +++ b/Formula/crest.rb @@ -1,10 +1,9 @@ class Crest < Formula desc "Conformer-Rotamer Ensemble Sampling Tool" homepage "https://xtb-docs.readthedocs.io/en/latest/crest.html" - url "https://github.com/grimme-lab/crest/archive/refs/tags/v2.12.tar.gz" - sha256 "390f0ac0aedafbd6bb75974fcffefe7e0232ad6c4ea0ab4f1a77e656a3ce263d" + url "https://github.com/crest-lab/crest/archive/refs/tags/v3.0.2.tar.gz" + sha256 "f5d00d41c18a6f999ec8c890aa56d4b7ac8b1bf52a8c6d48c1d151c0126f7793" license "LGPL-3.0-or-later" - revision 1 bottle do root_url "https://github.com/grimme-lab/homebrew-qc/releases/download/crest-2.12_1" @@ -19,6 +18,7 @@ class Crest < Formula depends_on "pkg-config" => :build depends_on "gcc" depends_on "openblas" + depends_on "tblite" depends_on "xtb" fails_with gcc: "4" fails_with gcc: "5" @@ -30,8 +30,8 @@ def install ENV.fortran meson_args = std_meson_args meson_args << "-Dla_backend=openblas" - meson_args << "-Dfortran_args=-ffree-line-length-none" - meson_args << "-Dfortran_link_args=-Wl,-stack_size,0x1000000" if OS.mac? + # meson_args << "-Dfortran_args=-ffree-line-length-none" + # meson_args << "-Dfortran_link_args=-Wl,-stack_size,0x1000000" if OS.mac? system "meson", "setup", "_build", *meson_args system "meson", "compile", "-C", "_build" system "meson", "install", "-C", "_build", "--no-rebuild"