A primer on software development best practices for computational chemistry
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CONTINUOUS_INTEGRATION.md
DOCUMENTATION.md
LICENSING_GUIDELINES.md
PACKAGING_AND_DEPLOYMENT.md
PHILOSOPHY_AND_SCOPE.md
PYTHON_CODING.md
PYTHON_OPTIMIZATION.md
README.md
STRUCTURING_YOUR_PROJECT.md
UNIT_TESTING.md
VERSION_CONTROL.md

README.md

Software Development Best Practices for Computational Chemistry

A community-oriented primer on software development best practices for modern computational chemistry.

Table of Contents

How to Contribute

We welcome your contributions and suggestions for how to make these materials more useful to the community. Please feel free to comment on the issue tracker or open a pull request to contribute.

Contributors

Acknowledgments

We're grateful to the contributions of many people who helped define much of these software development practices:

  • Robert McGibbon
  • Jason Swails
  • Matthew Harrigan
  • Kyle A. Beauchamp
  • Jan-Hendrk Prinz
  • David W. Swenson
  • Martin K. Scherer
  • Frank Noe

License

This documentation resource is licensed under the Creative Commons Attribution 4.0 License.

You are free to:

  • Share — copy and redistribute the material in any medium or format
  • Adapt — remix, transform, and build upon the material for any purpose, even commercially.

The licensor cannot revoke these freedoms as long as you follow the license terms.

You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use.

See the full terms of the license here.

Next Chapter: Philosophy and Scope