Input specification

The input format of ATL is TOML. The syntax from TOML is unchanged. The available parameters are different depending on the selected tool.

Users are advised to use the atl_gen_configuration_file utility to generate a template file which can be customized. However, the configuration files can be created from scratch using the sections from below and the appropiate TOML syntax as in the following example:

[database]
database_name = 'test'
...


[database.plot_db]
show = true

...

[generation]
generate_type = ['bulk', 'surface', 'cluster']

Input Formats

Please, check the tool’s corresponding section below to learn more about all the available options:

• Database Generation
• DFT Calculations
• Active Learning Loop
• MLIP Benchmarks