Awesome

Brew formulas for Grimme Lab software and related libraries

Using grimme-lab/qc

This repository provides package build instructions for Grimme Lab and associated software compatible with the Homebrew toolchain.

You can install, e.g., xtb by tapping this repository

brew tap grimme-lab/qc
brew install xtb

Available programs are

• Grimmme Lab Software:
  • xtb: Semiemprical extended tight-binding program package
  • dftd4: Generally applicable, charge-dependent London-dispersion correction
  • s-dftd3: Simple reimplementation of the D3 dispersion correction
  • gcp: Geometrical counter-poise correction
  • mctc-lib Modular computation tool chain library
• Associated Software:
  • crest: Conformer-rotamer ensemble search tool
  • tblite: Light-weight tight-binding framework
• Fortran Language Community:
  • mstore: Molecular structure storage for testing purposes
  • test-drive Simple Fortran testing framework
  • toml-f TOML parser implementation for data serialization and deserialization in Fortran

Developer Notes

How to update the formulae

1. Switch to a new branch on your fork of the repository
2. Update the formulae in the Formula directory (e.g., mctc-lib.rb), keeping the following style:

url "https://github.com/grimme-lab/mctc-lib/archive/refs/tags/v0.3.2.tar.gz"
sha256 "b18b06f80e6274b353dd091c12b3a83217033ce0bd80471b54cf486cc60c0251"

The sha256 hash can be obtained by running

curl -sL "https://github.com/grimme-lab/mctc-lib/archive/refs/tags/v0.3.2.tar.gz" | shasum -a 256 | cut -d " " -f 1

3. Commit the changes and push to your fork. Within the same branch (PR), DO NOT change anything else.

4. Create a pull request to the main repository. DO NOT put the pr-pull label on it yet.

5. Make sure that the tests .github/workflows/tests.yml pass and that the bottles are uploaded correctly for each platform.

   • You can check the artifacts manually by downloading them from the GitHub Actions summary of your PR (scroll down).

6. After all tests have passed and the artifacts are available, request a review from the repository maintainers.

7. After approval, label the PR with the pr-pull label to trigger the merge action (.github/workflows/publish.yml).

8. The PR should look roughly as follows:

   <img src="assets/sample-pr.png" width="400" alt="Exemplary pull request." />

There is a blog entry on how the process should look like here.

License

The package build files are available under a BSD-2-Clause license.