openmmforcefields/devtools

Development, testing, and deployment tools

This directory contains a collection of tools for running Continuous Integration (CI) tests, conda installation, and other development tools not directly related to the coding process.

Manifest

Conda Environment:

This directory contains the files to setup the Conda environment for testing purposes

• conda-envs: directory containing the YAML file(s) which fully describe Conda Environments, their dependencies, and those dependency provenance's
  • test_env.yaml: Simple test environment file with base dependencies. Channels are not specified here and therefore respect global Conda configuration

How to contribute changes

• Clone the repository if you have write access to the main repo, fork the repository if you are a collaborator.
• Make a new branch with git checkout -b {your branch name}
• Make changes and test your code
• Ensure that the test environment dependencies (conda-envs) line up with the build and deploy dependencies (conda-recipe/meta.yaml)
• Push the branch to the repo (either the main or your fork) with git push -u origin {your branch name}
  • Note that origin is the default name assigned to the remote, yours may be different
• Make a PR on GitHub with your changes
• We'll review the changes and get your code into the repo after lively discussion!

Checklist for updates

• Make sure there is an/are issue(s) opened for your specific update
• Create the PR, referencing the issue
• Debug the PR as needed until tests pass
• Tag the final, debugged version
  • git tag -a X.Y.Z [latest pushed commit] && git push --follow-tags
• Get the PR merged in

Versioneer Auto-version

Versioneer will automatically infer what version is installed by looking at the git tags and how many commits ahead this version is. The format follows PEP 440 and has the regular expression of:

\d+.\d+.\d+(?\+\d+-[a-z0-9]+)

If the version of this commit is the same as a git tag, the installed version is the same as the tag, e.g. openmmforcefields-0.1.2, otherwise it will be appended with +X where X is the number of commits ahead from the last tag, and then -YYYYYY where the Y's are replaced with the git commit hash.