diff --git a/docs/source/topics/calculations/raw.md b/docs/source/topics/calculations/raw.md index 13c80ae..838b5da 100644 --- a/docs/source/topics/calculations/raw.md +++ b/docs/source/topics/calculations/raw.md @@ -7,7 +7,7 @@ The {class}`~aiida_lammps.calculations.raw.LammpsRawCalculation` performs a LAMM - **script**, ({class}`~aiida.orm.nodes.data.singlefile.SinglefileData`) - Complete input script to use. If specified, `structure`, `potential` and `parameters` are ignored. - **files**, (Namespace of {class}`~aiida.orm.nodes.data.singlefile.SinglefileData`), *optional* - Optional files that should be written to the working directory. This is an - **filenames**, ({class}`~aiida.orm.nodes.data.dict.Dict`), *optional* - Optional namespace to specify with which filenames the files of ``files`` input should be written. -- **settings**, ({class}`~aiida.orm.nodes.data.dict.Dict`), *optional* - Additional settings that control the ``LAMMPS`` calculation. One can control if extra filess will be copied to the repository by specifying `settings["additional_retrieve_list"] = ["foo", "bar"]`. It is also possible to do pattern matching via [globs patterns](https://en.wikipedia.org/wiki/Glob_%28programming%29) by `settings["additional_retrieve_list"] = [('path/sub/*c.txt', '.', None)]`, for more information see the [pattern matching](https://aiida.readthedocs.io/projects/aiida-core/en/latest/topics/calculations/usage.html#pattern-matching) in the `aiida-core` documentation. +- **settings**, ({class}`~aiida.orm.nodes.data.dict.Dict`), *optional* - Additional settings that control the ``LAMMPS`` calculation. One can control if extra files will be copied to the repository by specifying `settings["additional_retrieve_list"] = ["foo", "bar"]`. It is also possible to do pattern matching via [globs patterns](https://en.wikipedia.org/wiki/Glob_%28programming%29) by `settings["additional_retrieve_list"] = [('path/sub/*c.txt', '.', None)]`, for more information see the [pattern matching](https://aiida.readthedocs.io/projects/aiida-core/en/latest/topics/calculations/usage.html#pattern-matching) in the `aiida-core` documentation. - **metadata.options.input_filename**, (`str`), *optional* - Name of the input file for the calculation. Defaults to `input.in`. - **metadata.options.output_filename**, (`str`). *optional* - Name of the main output file for LAMMPS. Defaults to `lammps.out`. - **metadata.options.parser_name**, (`str`), *optional* - Name of the parser to be used for this calculation. Defaults to `lammps.raw`.