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Brew formulas for xtb and related quantum chemistry programs

License: BSD 2-Clause "Simplified" License

Ruby 100.00%
computational-chemistry homebrew-tap quantum-chemistry

homebrew-qc's People

Contributors

awvwgk avatar kjelljorner avatar mtolston avatar

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awvwgk mtolston albkat xiaohang007

homebrew-qc's Issues

Adding an mac-arm64 self-hosted build

I was looking at how the releases are built -- I'd be happy to offer my self-hosted GitHub runner for arm64 bottles.

It looks like the main thing would be the tests.yml workflow, since the publish.yml simply adds the bottles to the release?

Build error for mctc-lib

I'm getting a build error related to mctc-lib. Don't have much experience with homebrew troubleshooting, so please let me know if you need more info.

(base) kjelljorner@mba-m1-kjell-jorner xtb-python % brew install mctc-lib
==> Downloading https://github.com/grimme-lab/mctc-lib/archive/v0.3.0.tar.gz
Already downloaded: /Users/kjelljorner/Library/Caches/Homebrew/downloads/91e3a60a0caa095fda13fe68210c78d9a36a070b7bfa7708568d3c4b3f2ca45e--mctc-lib-0.3.0.tar.gz
==> Installing mctc-lib from grimme-lab/qc
==> Using Homebrew-provided Fortran compiler
This may be changed by setting the FC environment variable.
==> meson setup _build --prefix=/opt/homebrew/Cellar/mctc-lib/0.3.0 --libdir=/opt/homebrew/Cellar/mctc-lib/0.3.0/lib --buildtype=release --wrap-mode=nofallback
==> meson compile -C _build
==> meson test -C _build --no-rebuild --num-processes 1
==> meson install -C _build --no-rebuild
Last 15 lines from /Users/kjelljorner/Library/Logs/Homebrew/mctc-lib/04.meson:

Installing libmctc-lib.0.dylib to /opt/homebrew/Cellar/mctc-lib/0.3.0/lib
Installing libmctc-lib.a to /opt/homebrew/Cellar/mctc-lib/0.3.0/lib
Installing app/mctc-convert to /opt/homebrew/Cellar/mctc-lib/0.3.0/bin
Installing /private/tmp/mctc-lib-20220523-95769-e1ftn4/mctc-lib-0.3.0/_build/mctc-convert.1 to /opt/homebrew/Cellar/mctc-lib/0.3.0/share/man/man1
Installing /private/tmp/mctc-lib-20220523-95769-e1ftn4/mctc-lib-0.3.0/LICENSE to /opt/homebrew/Cellar/mctc-lib/0.3.0/share/licenses/mctc-lib
Installing /private/tmp/mctc-lib-20220523-95769-e1ftn4/mctc-lib-0.3.0/_build/meson-private/mctc-lib.pc to /opt/homebrew/Cellar/mctc-lib/0.3.0/lib/pkgconfig
Installing symlink pointing to libmctc-lib.0.dylib to /opt/homebrew/Cellar/mctc-lib/0.3.0/lib/libmctc-lib.dylib
Running custom install script '/private/tmp/mctc-lib-20220523-95769-e1ftn4/mctc-lib-0.3.0/config/install-mod.py include/mctc-lib/gcc-11.3.0'
--- stdout ---

--- stderr ---
env: python: No such file or directory

FAILED: install script '/private/tmp/mctc-lib-20220523-95769-e1ftn4/mctc-lib-0.3.0/config/install-mod.py include/mctc-lib/gcc-11.3.0' exit code 127, stopped

If reporting this issue please do so at (not Homebrew/brew or Homebrew/core):
  https://github.com/grimme-lab/homebrew-qc/issues

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