Development

As a developer, you should subscribe to the ASE Mailing List.

Development topics:

• How to contribute
  • GitLab repository
    • Proposed git workflow
    • Aliases
    • The first steps as a developer
    • Making changes
    • Adding corrections to be included in a merge request
    • Making small changes
    • Writing the commit message
  • Code review
• Coding Conventions
  • General advice
  • Writing documentation in the code
  • Run ruff on your code
  • Run autopep8.py on your code
• Writing documentation
  • Installing Docutils and Sphinx
  • Using Sphinx
  • Extensions to Sphinx
  • Running Python code to create figures
  • reStructedText in emacs
• Writing changelog
  • Installing scriv
  • Using scriv
  • How does it work?
• Adding new calculators
  • Description of base-classes
    • The Calculator base-class
      • Calculator
        • Calculator.default_parameters
        • Calculator.ignored_changes
        • Calculator.discard_results_on_any_change
        • Calculator.set_label()
        • Calculator.todict()
        • Calculator.reset()
        • Calculator.read()
        • Calculator.set()
        • Calculator.check_state()
        • Calculator.calculate()
        • Calculator.calculate_numerical_forces()
        • Calculator.calculate_numerical_stress()
        • Calculator.band_structure()
    • The FileIOCalculator class
      • FileIOCalculator
        • FileIOCalculator.ruleset()
        • FileIOCalculator.calculate()
        • FileIOCalculator.write_input()
        • FileIOCalculator.read_results()
• Making movies
  • using recordmydesktop
  • using avconf to collect png files
• New release
• Testing the code
  • How to add a test
  • How to fail successfully
    • assert()
• Bugs!
  • Bug report
  • Known bugs
• License
  • Human-readable version
  • Legal version of the license
  • What happens when ASE Calculators are under another license?
• Translate ASE
  • How to translate
  • Check and commit your translation
  • Maintaining translations
• ASE enhancement proposals
  • Labels for atoms
    • Why?
    • Proposal
    • Examples
    • List-like objects
    • Atom objects
    • I/O
  • Calculator interface proposal
    • Behavior
    • Standards parameters
    • ABC calculator example
    • Implementation
    • Testing