LammpsRawCalculation

The LammpsRawCalculation performs a LAMMPS calculation from a given LAMMPS input script and a set of files.

Inputs:

• script, (SinglefileData) - Complete input script to use. If specified, structure, potential and parameters are ignored.

• files, (Namespace of SinglefileData), optional - Optional files that should be written to the working directory. This is an

• filenames, (Dict), optional - Optional namespace to specify with which filenames the files of files input should be written.

• settings, (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 by settings["additional_retrieve_list"] = [('path/sub/*c.txt', '.', None)], for more information see the 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.

Outputs:

• results, (Dict) - The parsed data extracted from the lammps output file.

• remote_folder, (RemoteData) - Folder in the remote machine where the calculation was performed.

• remote_stash, (RemoteStashData), optional – Contents of the stash.source_list option are stored in this remote folder after job completion.

• retrieved, (FolderData) - Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added.