Main TrainsPot WorkChain#

Main TrainsPot WorkChain

workchainaiida_trains_pot.aiida_trains_pot_workflow.aiida_trains_pot_workflow.TrainsPotWorkChain

WorkChain to launch LAMMPS calculations.

Inputs:

ab_initio_labelling, Namespace
- batch_size, (Int, NoneType), optional – Number of structures to label in each batch.
- group_label, (Str, NoneType), optional – Label for group.
- metadata, Namespace
  - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
  - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
- quantumespresso, Namespace
  - clean_workdir, Bool, optional – If True, work directories of all called calculation jobs will be cleaned at the end of execution.
  - handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
  - kpoints, (KpointsData, NoneType), optional – An explicit k-points list or mesh. Either this or kpoints_distance has to be provided.
  - kpoints_distance, (Float, NoneType), optional – The minimum desired distance in 1/Å between k-points in reciprocal space. The explicit k-points will be generated automatically by a calculation function based on the input structure.
  - kpoints_force_parity, (Bool, NoneType), optional – Optional input when constructing the k-points based on a desired kpoints_distance. Setting this to True will force the k-point mesh to have an even number of points along each lattice vector except for any non-periodic directions.
  - max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
  - metadata, Namespace
    - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
    - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
    - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
    - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
    - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
  - pw, Namespace
    - code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
    - hubbard_file, (SinglefileData, NoneType), optional – SinglefileData node containing the output Hubbard parameters from a HpCalculation
    - metadata, Namespace
      - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      - computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
      - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      - dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
      - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      - options, Namespace
        
        account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
        
        additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
        
        append_text, str, optional, is_metadata – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
        
        custom_scheduler_commands, str, optional, is_metadata – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
        
        environment_variables, dict, optional, is_metadata – Set a dictionary of custom environment variables for this calculation
        
        environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
        
        import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
        
        input_filename, str, optional, is_metadata
        
        max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
        
        max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
        
        mpirun_extra_params, (list, tuple), optional, is_metadata – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
        
        output_filename, str, optional, is_metadata
        
        parser_name, str, optional, is_metadata
        
        prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
        
        priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
        
        qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
        
        queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
        
        rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
        
        resources, dict, required, is_metadata – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
        
        scheduler_stderr, str, optional, is_metadata – Filename to which the content of stderr of the scheduler is written.
        
        scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
        
        stash, Namespace – Optional directives to stash files after the calculation job has completed.
        
        source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
        
        stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
        
        target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
        
        submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
        
        withmpi, bool, optional, is_metadata
        
        without_xml, (bool, NoneType), optional, is_metadata – If set to True the parser will not fail if the XML file is missing in the retrieved folder.
      - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    - monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    - parallelization, (Dict, NoneType), optional – Parallelization options. The following flags are allowed: npool : The number of ‘pools’, each taking care of a group of k-points. nband : The number of ‘band groups’, each taking care of a group of Kohn-Sham orbitals. ntg : The number of ‘task groups’ across which the FFT planes are distributed. ndiag : The number of ‘linear algebra groups’ used when parallelizing the subspace diagonalization / iterative orthonormalization. By default, no parameter is passed to Quantum ESPRESSO, meaning it will use its default.
    - parameters, Dict, required – The input parameters that are to be used to construct the input file.
    - parent_folder, (RemoteData, NoneType), optional – An optional working directory of a previously completed calculation to restart from.
    - pseudos, Namespace – A mapping of UpfData nodes onto the kind name to which they should apply.
    - remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
    - settings, (Dict, NoneType), optional – Optional parameters to affect the way the calculation job and the parsing are performed.
    - vdw_table, (SinglefileData, NoneType), optional – Optional van der Waals table contained in a SinglefileData.
check_vacuum, (Bool, NoneType), optional – Check vacuum in the explored structures
committee_evaluation, Namespace
- code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
- datasets, Namespace – Datasets to evaluate with the potentials.
- metadata, Namespace
  - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  - computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
  - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
  - dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
  - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  - options, Namespace
    - account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
    - additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
    - append_text, str, optional, is_metadata – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
    - custom_scheduler_commands, str, optional, is_metadata – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
    - environment_variables, dict, optional, is_metadata – Set a dictionary of custom environment variables for this calculation
    - environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
    - import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
    - input_filename, (str, NoneType), optional, is_metadata – Filename to which the input for the code that is to be run is written.
    - max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
    - max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
    - mpirun_extra_params, (list, tuple), optional, is_metadata – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
    - output_filename, (str, NoneType), optional, is_metadata – Filename to which the content of stdout of the code that is to be run is written.
    - parser_name, (str, NoneType), optional, is_metadata – Set a string for the output parser. Can be None if no output plugin is available or needed
    - prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
    - priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
    - qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
    - queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
    - rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
    - resources, dict, required, is_metadata – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
    - scheduler_stderr, str, optional, is_metadata – Filename to which the content of stderr of the scheduler is written.
    - scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
    - stash, Namespace – Optional directives to stash files after the calculation job has completed.
      - source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
      - stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
      - target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
    - submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
    - withmpi, (bool, NoneType), optional, is_metadata – Set the calculation to use mpi
  - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
- monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
- remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
dataset, PESData, required – Dataset containing labelled structures and structures to be labelled
dataset_augmentation, Namespace
- clusters, Namespace
  - interatomic_distance, (Int, Float, NoneType), optional – Interatomic distance. Default: uuid: 46f1bacb-95cc-437d-87b5-075371c227b3 (unstored) value: 1.5
  - max_atoms, (Int, NoneType), optional – Maximum number of atoms in each cluster. Default: uuid: 39cce013-2235-4465-a840-3ff6e527476b (unstored) value: 10
  - n_clusters, (Int, NoneType), optional – Number of clusters to generate. Default: uuid: 4758a61c-6d13-4926-9f9c-45fa8dad209e (unstored) value: 20
- do_check_vacuum, (Bool, NoneType), optional – Check if vacuum along non periodic directions is enough and add it if necessary. Default: uuid: 90ce8aa5-2fa8-4777-ac18-2baebaaa7117 (unstored) value: True
- do_clusters, (Bool, NoneType), optional – Add clusters to the dataset. Default: uuid: 6a2bdbe4-3d2d-43e5-8c54-af244cd6723f (unstored) value: True
- do_input, (Bool, NoneType), optional – Add input structures to the dataset. Default: uuid: 7fa296ae-c650-4cb6-9b59-f7ba5a3bd3a7 (unstored) value: True
- do_isolated, (Bool, NoneType), optional – Add isolated atoms configurations to the dataset. Default: uuid: 23fd39d8-a7c2-4b81-a186-8563f931bbbf (unstored) value: True
- do_rattle_strain_defects, (Bool, NoneType), optional – Perform rattle calculations (random atomic displacements, cell stretch/compression, vacancies. Permutations and replacements are not yet implemented). Default: uuid: 25b79baa-e0bd-4c38-9ecd-f7eb80b9b856 (unstored) value: True
- do_replication, (Bool, NoneType), optional – Replicate structures to have a minimum distance between atoms greater than min_dist. Default: uuid: 8059fb7d-e803-4b0a-b8e5-24d9fac84266 (unstored) value: True
- do_slabs, (Bool, NoneType), optional – Add slabs to the dataset. Default: uuid: cc837349-b7dc-4a4d-a06e-20a71b133a49 (unstored) value: True
- do_substitution, (Bool, NoneType), optional – Add substituted structures to the dataset. Default: uuid: 294da24c-c2c8-4ed6-baff-546f2e6b2598 (unstored) value: True
- metadata, Namespace
  - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
  - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
- replicate, Namespace
  - max_atoms, (Int, NoneType), optional – Maximum number of atoms in the supercell. Stronger criteria respect to min_dist. Default: uuid: d786121a-7bbd-44f0-8fde-21dc734f8df7 (unstored) value: 450
  - min_dist, (Int, Float, NoneType), optional – Minimum distance between atoms in PBC replicas, unless max_atoms is reached. Default: uuid: dd1f1dc3-abd1-4e39-9812-029bbea2ae88 (unstored) value: 18.0
- rsd, Namespace
  - params, Namespace
    - frac_vacancies, (Int, Float, NoneType), optional – Fraction of configurations with vacancies. Default: uuid: 32e41bea-fc85-4bd5-a7a4-3fc9c7e45d55 (unstored) value: 0.3
    - max_compressive_strain, (Int, Float, NoneType), optional – Maximum compressive strain factor. Cell can be compressed up to this fraction of cell parameters. Default: uuid: 6402e5de-e5bd-46e1-9b88-c3508a2aa7d2 (unstored) value: 0.2
    - max_tensile_strain, (Int, Float, NoneType), optional – Maximum tensile strain factor. Cell can be stretched up to this fraction of cell parameters. Default: uuid: 6256deeb-35bc-4d3e-865c-f69efba77f23 (unstored) value: 0.6
    - n_configs, (Int, NoneType), optional – Number of configurations to generate per each input structure. Default: uuid: c184041e-bf27-4c81-84d1-4a00d0f13e4e (unstored) value: 50
    - rattle_fraction, (Int, Float, NoneType), optional – Atoms are displaced by a rattle_fraction of the minimum interatomic distance. Default: uuid: a7418eb9-b4a9-4368-a024-f9dd804f9f65 (unstored) value: 0.3
    - vacancies_per_config, (Int, NoneType), optional – Number of vacancies per configuration. Default: uuid: 5250ed24-7e93-4af2-b4d6-8148d3b1332b (unstored) value: 2
- slabs, Namespace
  - max_atoms, (Int, NoneType), optional – Maximum number of atoms. Default: uuid: a284e39d-2ead-463c-9d75-d218ef8f7643 (unstored) value: 450
  - miller_indices, (List, NoneType), optional – List of lists with the Miller indices. Default: uuid: f19b1fc7-8920-4435-9bef-4983de58e5f6 (unstored) value: [[1, 1, 1], [1, 1, 0], [1, 0, 0]]
  - min_thickness, (Int, Float, NoneType), optional – Minimum thickness of the slab. Default: uuid: edcba4b2-dc89-433b-ac74-e8404be3096a (unstored) value: 10.0
- substitution, Namespace
  - structures_fraction, (Int, Float, NoneType), optional – Fraction of structures to be substituted. Default: uuid: 0ed9d8e3-711d-401b-be03-aef1b9a6f29d (unstored) value: 0.2
  - switches_fraction, (Int, Float, NoneType), optional – Fraction of atoms to be substituted. Default: uuid: a9dad98a-66e2-42b0-b582-a953c39c0e8a (unstored) value: 0.2
- vacuum, (Int, Float, NoneType), optional – Minimum vacuum along non periodic directions. Default: uuid: 2a90ac52-8b1a-4f15-a836-d64e4c6e84c7 (unstored) value: 15.0
do_ab_initio_labelling, (Bool, NoneType), optional – Do ab_initio_labelling calculations
do_dataset_augmentation, (Bool, NoneType), optional – Do data generation
do_exploration, (Bool, NoneType), optional – Do exploration calculations
do_training, (Bool, NoneType), optional – Do MACE calculations
exploration, Namespace
- md, Namespace
  - clean_workdir, Bool, optional – If True, work directories of all called calculation jobs will be cleaned at the end of execution.
  - handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
  - lammps, Namespace
    - additional_potential, (SinglefileData, NoneType), optional – Additional potential used in the LAMMPS calculation
    - code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
    - input_restartfile, (SinglefileData, NoneType), optional – Input restartfile to continue from a previous LAMMPS calculation
    - metadata, Namespace
      - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      - computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
      - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      - dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
      - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      - options, Namespace
        
        account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
        
        additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
        
        append_text, str, optional, is_metadata – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
        
        custom_scheduler_commands, str, optional, is_metadata – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
        
        environment_variables, dict, optional, is_metadata – Set a dictionary of custom environment variables for this calculation
        
        environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
        
        import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
        
        input_filename, str, optional, is_metadata
        
        max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
        
        max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
        
        mpirun_extra_params, (list, tuple), optional, is_metadata – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
        
        output_filename, str, optional, is_metadata
        
        parser_name, str, optional, is_metadata
        
        prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
        
        priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
        
        qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
        
        queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
        
        rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
        
        resources, dict, required, is_metadata – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
        
        restart_filename, str, optional, is_metadata
        
        scheduler_stderr, str, optional, is_metadata – Filename to which the content of stderr of the scheduler is written.
        
        scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
        
        stash, Namespace – Optional directives to stash files after the calculation job has completed.
        
        source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
        
        stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
        
        target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
        
        structure_filename, str, optional, is_metadata
        
        submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
        
        trajectory_filename, str, optional, is_metadata
        
        variables_filename, str, optional, is_metadata
        
        withmpi, (bool, NoneType), optional, is_metadata – Set the calculation to use mpi
      - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    - monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    - parent_folder, (RemoteData, NoneType), optional – An optional working directory of a previously completed calculation to restart from.
    - remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
    - settings, (Dict, NoneType), optional – Additional settings that control the LAMMPS calculation
  - max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
  - metadata, Namespace
    - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
    - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
    - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
    - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
    - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
  - store_restart, (Bool, NoneType), optional –
    Whether to store the restartfile in the repository.
- metadata, Namespace
  - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
  - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
- parameters, Dict, required – Global parameters for lammps
- params_list, List, required – List of parameters for md
- potential_pair_style, (Str, NoneType), optional – General potential pair style. Default: uuid: a5d8e855-ca9f-44c3-80de-3d3d7c4652bc (unstored) value: mace no_domain_decomposition
- protocol, (Str, NoneType), optional – Protocol for the calculation
explored_dataset, (PESData, NoneType), optional – List of structures from exploration
frame_extraction, Namespace
- sampling_time, (Float, NoneType), optional – Correlation time for frame extraction
- thermalization_time, (Float, NoneType), optional – Thermalization time for exploration
lammps_input_structures, (PESData, NoneType), optional – Input structures for lammps, if not specified input structures are used
max_loops, (Int, NoneType), optional – Maximum number of active learning workflow loops
max_selected_frames, (Int, NoneType), optional – Maximum number of frames to be selected for labelling per iteration
metadata, Namespace
- call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
- description, (str, NoneType), optional, is_metadata – Description to set on the process node.
- disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
- label, (str, NoneType), optional, is_metadata – Label to set on the process node.
- store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
models_ase, Namespace – MACE potential for Evaluation
models_lammps, Namespace – MACE potential for md exploration
num_random_structures_lammps, (Int, NoneType), optional – Number of random structures for LAMMPS
random_input_structures_lammps, (Bool, NoneType), optional – If true, input structures for LAMMPS are randomly selected from the dataset
thr_energy, Float, optional – Threshold for energy
thr_forces, Float, optional – Threshold for forces
thr_stress, Float, optional – Threshold for stress
training, Namespace
- checkpoints, Namespace – Checkpoints file
- mace, Namespace
  - checkpoints, Namespace – Checkpoints file
  - clean_workdir, Bool, optional – If True, work directories of all called calculation jobs will be cleaned at the end of execution.
  - handler_overrides, (Dict, NoneType), optional – Mapping where keys are process handler names and the values are a dictionary, where each dictionary can define the enabled and priority key, which can be used to toggle the values set on the original process handler declaration.
  - max_iterations, Int, optional – Maximum number of iterations the work chain will restart the process to finish successfully.
  - metadata, Namespace
    - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
    - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
    - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
    - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
    - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
  - train, Namespace
    - checkpoints, (FolderData, NoneType), optional – Checkpoints file
    - checkpoints_restart, (FolderData, NoneType), optional – Checkpoints file
    - code, (AbstractCode, NoneType), optional – The Code to use for this job. This input is required, unless the remote_folder input is specified, which means an existing job is being imported and no code will actually be run.
    - do_preprocess, (Bool, NoneType), optional – Perform preprocess
    - finetune_model, (SinglefileData, NoneType), optional – Model to finetune
    - finetune_replay_dataset, (PESData, NoneType), optional – Dataset for replay finetune
    - mace_config, Dict, required – Config parameters for MACE
    - metadata, Namespace
      - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
      - computer, (Computer, NoneType), optional, is_metadata – When using a “local” code, set the computer on which the calculation should be run.
      - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
      - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
      - dry_run, bool, optional, is_metadata – When set to True will prepare the calculation job for submission but not actually launch it.
      - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
      - options, Namespace
        
        account, (str, NoneType), optional, is_metadata – Set the account to use in for the queue on the remote computer
        
        additional_retrieve_list, (list, tuple, NoneType), optional, is_metadata – List of relative file paths that should be retrieved in addition to what the plugin specifies.
        
        append_text, str, optional, is_metadata – Set the calculation-specific append text, which is going to be appended in the scheduler-job script, just after the code execution
        
        custom_scheduler_commands, str, optional, is_metadata – Set a (possibly multiline) string with the commands that the user wants to manually set for the scheduler. The difference of this option with respect to the prepend_text is the position in the scheduler submission file where such text is inserted: with this option, the string is inserted before any non-scheduler command
        
        environment_variables, dict, optional, is_metadata – Set a dictionary of custom environment variables for this calculation
        
        environment_variables_double_quotes, bool, optional, is_metadata – If set to True, use double quotes instead of single quotes to escape the environment variables specified in environment_variables.
        
        import_sys_environment, bool, optional, is_metadata – If set to true, the submission script will load the system environment variables
        
        input_filename, (str, NoneType), optional, is_metadata – Filename to which the input for the code that is to be run is written.
        
        max_memory_kb, (int, NoneType), optional, is_metadata – Set the maximum memory (in KiloBytes) to be asked to the scheduler
        
        max_wallclock_seconds, (int, NoneType), optional, is_metadata – Set the wallclock in seconds asked to the scheduler
        
        mpirun_extra_params, (list, tuple), optional, is_metadata – Set the extra params to pass to the mpirun (or equivalent) command after the one provided in computer.mpirun_command. Example: mpirun -np 8 extra_params[0] extra_params[1] … exec.x
        
        output_filename, (str, NoneType), optional, is_metadata – Filename to which the content of stdout of the code that is to be run is written.
        
        parser_name, (str, NoneType), optional, is_metadata – Set a string for the output parser. Can be None if no output plugin is available or needed
        
        prepend_text, str, optional, is_metadata – Set the calculation-specific prepend text, which is going to be prepended in the scheduler-job script, just before the code execution
        
        priority, (str, NoneType), optional, is_metadata – Set the priority of the job to be queued
        
        qos, (str, NoneType), optional, is_metadata – Set the quality of service to use in for the queue on the remote computer
        
        queue_name, (str, NoneType), optional, is_metadata – Set the name of the queue on the remote computer
        
        rerunnable, (bool, NoneType), optional, is_metadata – Determines if the calculation can be requeued / rerun.
        
        resources, dict, required, is_metadata – Set the dictionary of resources to be used by the scheduler plugin, like the number of nodes, cpus etc. This dictionary is scheduler-plugin dependent. Look at the documentation of the scheduler for more details.
        
        scheduler_stderr, str, optional, is_metadata – Filename to which the content of stderr of the scheduler is written.
        
        scheduler_stdout, str, optional, is_metadata – Filename to which the content of stdout of the scheduler is written.
        
        stash, Namespace – Optional directives to stash files after the calculation job has completed.
        
        source_list, (tuple, list, NoneType), optional, is_metadata – Sequence of relative filepaths representing files in the remote directory that should be stashed.
        
        stash_mode, (str, NoneType), optional, is_metadata – Mode with which to perform the stashing, should be value of aiida.common.datastructures.StashMode.
        
        target_base, (str, NoneType), optional, is_metadata – The base location to where the files should be stashd. For example, for the copy stash mode, this should be an absolute filepath on the remote computer.
        
        submit_script_filename, str, optional, is_metadata – Filename to which the job submission script is written.
        
        withmpi, (bool, NoneType), optional, is_metadata – Set the calculation to use mpi
      - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
    - monitors, Namespace – Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    - postprocess_code, (Code, NoneType), optional – Postprocess code
    - preprocess_code, (Code, NoneType), optional – Preprocess code, required if do_preprocess is True
    - protocol, (Str, NoneType), optional – Protocol for the calculation {‘naive-finetune’ or ‘replay-finetune’}
    - remote_folder, (RemoteData, NoneType), optional – Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the CalcJob as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this RemoteData will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
    - restart, (Bool, NoneType), optional – Restart from a previous calculation
- metadata, Namespace
  - call_link_label, str, optional, is_metadata – The label to use for the CALL link if the process is called by another process.
  - description, (str, NoneType), optional, is_metadata – Description to set on the process node.
  - disable_cache, (bool, NoneType), optional, is_metadata – Do not consider the cache for this process, ignoring all other caching configuration rules.
  - label, (str, NoneType), optional, is_metadata – Label to set on the process node.
  - store_provenance, bool, optional, is_metadata – If set to False provenance will not be stored in the database.
- num_potentials, (Int, NoneType), optional
vacuum, Namespace
- min_vacuum, (Float, NoneType), optional – Minimum vacuum size to consider for enlarging, if not specified NNIP cutoff will be used
- target_vacuum, (Float, NoneType), optional – Target vacuum size after enlarging, if not specified dataset_augmentation vacuum value will be used

Outputs:

RMSE, List, required – RMSE on the final dataset computed with the last committee of potentials
checkpoints, Namespace – Last checkpoints of trained potentials
dataset, PESData, required – Final dataset containing all structures labelled and selected to be labelled
models_ase, Namespace – Last committee of trained potentials compiled for ASE
models_lammps, Namespace – Last committee of trained potentials compiled for LAMMPS

Outline:

initialization(Initialize variables.)
if(do_dataset_augmentation)
    dataset_augmentation(Generate data for the dataset.)
    finalize_dataset_augmentation(Finalize dataset augmentation.)
while(check_iteration)
    if(do_ab_initio_labelling)
        ab_initio_labelling(Run ab_initio_labelling calculations.)
        finalize_ab_initio_labelling
    if(do_training)
        training(Run training calculations.)
        finalize_training
    if(do_exploration)
        exploration(Run exploration.)
        finalize_exploration
        exploration_frame_extraction(Run exploration frame extraction.)
    if(do_evaluation)
        run_committee_evaluation
        finalize_committee_evaluation
finalize