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Software Philosophy

Open-source infrastructure

The QCArchive project is designed from the start to be open-source and available to the computational molecular sciences community. The entire code base is public through GitHub repositories, and we are contributing back to other Open Source projects as good members of the community. Rather than a monolithic piece of software, the QCArchive software infrastructure is decomposed into several components so that it can be used as a full ecosystem to build on top of or in support of community software.

Code quality is of utmost importance

The quality of the QCArchive code is checked through rigorous continuous integration, code linters, and test coverage tools which help reduce the chance that bugs are introduced. We take data accuracy very seriously and all results and calculations are versioned, provenance tracked, and will be preserved over any updates of the database.

CodeCoverage

We support software best practices

QCArchive's projects are all based on the same software best practices. Both users and developers can follow the code structure between all of the projects, and these practices are provided back to the community through external projects like the CMS-Cookiecutter. This cookiecutter supports:

  • Continuous integration with automated testing and testing coverage.
  • Automated versionsing and package distribution via Conda-Forge and PyPI.
  • Code quality and linting checks for beutiful code.
  • Automatic package organization and documentation setup.

The cookiecutter is available for all Python projects! Check it out here!

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