Adding a Writer

Writer is called directly by GenerateModel to automate writing of calculation input files. If you would like to contribute by expanding the suite of supported input, you can write your own concrete writer class!

See General Guidance for general guidance on contributing to QMzyme to get started.

If you just wish for your writer to be used directly (i.e., someone would import your class from QMzyme.Writers and call it, providing all arguments), then all you have to do is write the class and add appropriate tests.

However, in order for your writer class to be automatically detectable by GenerateModel you will need to do some steps in addition to writing your class and creating tests:

• register your class to WritersRegistry.

• add code to GenerateModel, see Adding a Calculation Type.