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Update docs/source/topics/calculations/raw.md
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Co-authored-by: Sebastiaan Huber <[email protected]>
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JPchico and sphuber authored Nov 28, 2023
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Expand Up @@ -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`.
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