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Update docs/source/topics/workflows/base.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 @@ -12,7 +12,7 @@ The inputs for the {class}`~aiida_lammps.workflows.base.LammpsBaseWorkChain` are
- **lammps.structure**, ({class}`~aiida.orm.nodes.data.structure.StructureData`) - Structure used in the ``LAMMPS`` calculation.
- **lammps.potential**, ({class}`~aiida_lammps.data.potential.LammpsPotentialData`) - Potential used in the ``LAMMPS`` calculation. See [](#topics-data-potential).
- **lammps.parameters**, ({class}`~aiida.orm.nodes.data.dict.Dict`) - Parameters that control the input script generated for the ``LAMMPS`` calculation. See [](#topics-data-parameters).
- **lammps.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.
- **lammps.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.
- **lammps.input_restartfile** ({class}`~aiida.orm.nodes.data.singlefile.SinglefileData`), *optional* - Input restart file to continue from a previous ``LAMMPS`` calculation.
- **lammps.parent_folder**, ({class}`~aiida.orm.nodes.data.remote.base.RemoteData`), *optional* - An optional working directory of a previously completed calculation to restart from.
- **store_restart**, ({class}`~aiida.orm.nodes.data.bool.Bool`), *optional* - Whether to store the restart file in the repository. Defaults to `False`.
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