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
andparameters
are ignored.files, (Namespace of
SinglefileData
), optional - Optional files that should be written to the working directory. This is anfilenames, (
Dict
), optional - Optional namespace to specify with which filenames the files offiles
input should be written.settings, (
Dict
), optional - Additional settings that control theLAMMPS
calculation. One can control if extra files will be copied to the repository by specifyingsettings["additional_retrieve_list"] = ["foo", "bar"]
. It is also possible to do pattern matching via globs patterns bysettings["additional_retrieve_list"] = [('path/sub/*c.txt', '.', None)]
, for more information see the pattern matching in theaiida-core
documentation.metadata.options.input_filename, (
str
), optional - Name of the input file for the calculation. Defaults toinput.in
.metadata.options.output_filename, (
str
). optional - Name of the main output file for LAMMPS. Defaults tolammps.out
.metadata.options.parser_name, (
str
), optional - Name of the parser to be used for this calculation. Defaults tolammps.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.