Third-party support

This section of the documentation is intended for developers who want to add support for third-party software to the VRE language. Currently, we interface with other codes via calculators provided by the Atomistic Simulation Environment (ASE). If your code has no ASE calculator yet, we encourage you to add first a calculator to ASE and then continue as follows:

1. Add the name of the method and potentially additional desired output options to the grammar at src/virtmat/language/grammar/virtmat.tx.

2. Add the method, desired properties and their associated handlers to the data frame ase_p_df in src/virtmat/language/utilities/ase_handlers.py.

3. Add the method to the spec in src/virtmat/language/utilities/ase_params.py.

4. If you need a handler for a custom property, then add the name of the property to src/virtmat/language/utilities/typemap.py.

5. Add tests to tests/test_amml.py.

6. Add an entry to the table in the docs under docs/amml.md.

7. Add an example to examples/.

8. Add an entry to the CHANGELOG.md.