All plugins

aiida-nanotech-empa

AiiDA plugins and workflows developed at nanotech@surfaces group from Empa.

status beta AiiDA >=2.8,<3.0.0

General information

Install pip install git+https://github.com/nanotech-empa/aiida-nanotech-empa
Source code https://github.com/nanotech-empa/aiida-nanotech-empa
Documentation No documentation provided by the package author.
Author(s) nanotech@surfaces
Python import import aiida_nanotech_empa

Registry checks

W005: Development status in classifiers (stable) does not match development_status in metadata (beta)
W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.
W010: Entry point 'slurm_ethz_euler' does not start with prefix 'nanotech_empa.'
Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 5 Parsers 5 Workflows 26 Other 1

Entry points

CalcJob parsers aiida.parsers

  • nanotech_empa.pp

    aiida_nanotech_empa.parsers:PpParser

  • nanotech_empa.cp2k_gw_parser

    aiida_nanotech_empa.parsers:Cp2kGwParser

  • nanotech_empa.cp2k_neb_parser

    aiida_nanotech_empa.parsers:Cp2kNebParser

  • nanotech_empa.gaussian.cubegen_pymol

    aiida_nanotech_empa.parsers.cubegen_pymol_parser:CubegenPymolParser

  • nanotech_empa.gaussian.casscf

    aiida_nanotech_empa.parsers:GaussianCasscfParser
CalcJobs and calculation functions aiida.calculations

  • nanotech_empa.stm

    class: aiida_nanotech_empa.plugins:StmCalculation

    This is a StmCalculation.

    InputRequiredValid typesDescription
    parameters true Dict STM input parameters
    parent_calc_folder true RemoteData remote folder
    settings true Dict special settings
    code false AbstractCode, NoneType 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.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    remote_folder false RemoteData, NoneType 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.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true 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, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    160 {message}

  • nanotech_empa.overlap

    class: aiida_nanotech_empa.plugins:OverlapCalculation

    No description available

    InputRequiredValid typesDescription
    parameters true Dict Overlap input parameters
    parent_mol_folder true RemoteData molecule scf folder
    parent_slab_folder true RemoteData slab scf folder
    settings true Dict special settings
    code false AbstractCode, NoneType 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.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    remote_folder false RemoteData, NoneType 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.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true 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, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    160 {message}

  • nanotech_empa.afm

    class: aiida_nanotech_empa.plugins:AfmCalculation

    No description available

    InputRequiredValid typesDescription
    atomtypes true SinglefileData atomtypes.ini file
    geo_no_labels true SinglefileData geometry without spin labels file
    parameters true Dict AFM input parameters
    parent_calc_folder true RemoteData remote folder
    code false AbstractCode, NoneType 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.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    remote_folder false RemoteData, NoneType 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.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true 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, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    160 {message}

  • nanotech_empa.hrstm

    class: aiida_nanotech_empa.plugins:HrstmCalculation

    No description available

    InputRequiredValid typesDescription
    parameters true Dict HRSTM input parameters
    parent_calc_folder true RemoteData scf folder
    ppm_calc_folder true RemoteData ppm folder
    code false AbstractCode, NoneType 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.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    remote_folder false RemoteData, NoneType 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.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true 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, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    160 {message}

  • nanotech_empa.cubehandler

    class: aiida_nanotech_empa.plugins:CubeHandlerCalculation

    No description available

    InputRequiredValid typesDescription
    parameters true Dict CubeHandler input parameters.
    code false AbstractCode, NoneType 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.
    metadata false
    monitors false Dict Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
    parent_folders false RemoteData Parent folders containing original cube files.
    remote_folder false RemoteData, NoneType 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.
    OutputRequiredValid typesDescription
    remote_folder true RemoteData Input files necessary to run the process will be stored in this folder node.
    retrieved true 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, but one can add more by specifying them in `CalcInfo.retrieve_list`.
    remote_stash false RemoteStashData Contents of the `stash.source_list` option are stored in this remote folder after job completion.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    100 The process did not have the required `retrieved` output.
    110 The job ran out of memory.
    120 The job ran out of walltime.
    131 The specified account is invalid.
    140 The node running the job failed.
    150 {message}
    160 {message}
WorkChains and work functions aiida.workflows

  • nanotech_empa.nanoribbon

    class: aiida_nanotech_empa.workflows.qe:NanoribbonWorkChain

    No description available

    InputRequiredValid typesDescription
    pp_code true AbstractCode
    projwfc_code true AbstractCode
    pseudo_family true Str An alternative to specifying the pseudo potentials manually in `pseudos`: one can specify the name of an existing pseudo potential family and the work chain will generate the pseudos automatically based on the input structure.
    pw_code true AbstractCode
    structure true StructureData
    max_kpoints false Int, NoneType
    max_nodes false Int, NoneType
    mem_node false Int, NoneType
    metadata false
    num_export_bands false Int, NoneType
    optimize_cell false Bool, NoneType
    precision false Float, NoneType
    tot_charge false Float, NoneType
    wall_seconds false Int, NoneType
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    300 The calculation failed.

  • nanotech_empa.gaussian.scf

    class: aiida_nanotech_empa.workflows.gaussian:GaussianScfWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    functional true Str xc functional
    gaussian_code true Code
    structure true StructureData input geometry
    cdiis false Bool, NoneType Conjugate Direct Inversion in the Iterative Subspace
    charge false Int, NoneType Charge of the system
    conver false Int, NoneType the scf convergece threshold
    cubegen_code false Code, NoneType
    cubegen_parser_name false str
    cubegen_parser_params false Dict, NoneType Additional parameters to cubegen parser.
    cubes_edge_space false Float, NoneType Extra cube space in addition to bounding box [ang].
    cubes_n_occ false Int, NoneType Number of occupied orbital cubes to generate
    cubes_n_virt false Int, NoneType Number of virtual orbital cubes to generate
    empirical_dispersion false Str, NoneType Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")
    formchk_code false Code, NoneType
    int false Str, NoneType the integral grid
    maxcycle false Int, NoneType the maximum number of scf cycles
    metadata false
    multiplicity false Int, NoneType Spin multiplicity; 0 means RKS
    nmr false Bool, NoneType nmr calculation
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    parent_calc_folder false RemoteData, NoneType the folder of a completed gaussian calculation
    wfn_stable_opt false Bool, NoneType If true, perform wfn stability optimization.
    wfn_stable_opt_min_basis false Bool, NoneType If true, perform first a minimal basis stability opt.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 Multiplicity and number of el. doesn't match.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.relax

    class: aiida_nanotech_empa.workflows.gaussian:GaussianRelaxWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    functional true Str xc functional
    gaussian_code true Code
    structure true StructureData input geometry
    basis_set_scf false Str, NoneType Basis set for SCF. If not present, SCF is skipped.
    cdiis false Bool, NoneType Conjugate Direct Inversion in the Iterative Subspace
    charge false Int, NoneType Charge of the system
    constraints false List, NoneType Supported constraints: ("distance", n1, n2, d)
    conver false Int, NoneType the scf convergece threshold
    cubegen_code false Code, NoneType
    cubegen_parser_name false str
    cubegen_parser_params false Dict, NoneType Additional parameters to cubegen parser.
    cubes_edge_space false Float, NoneType Extra cube space in addition to bounding box [ang].
    cubes_n_occ false Int, NoneType Number of occupied orbital cubes to generate
    cubes_n_virt false Int, NoneType Number of virtual orbital cubes to generate
    empirical_dispersion false Str, NoneType Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")
    formchk_code false Code, NoneType
    freq false Bool, NoneType Also run vibrational analysis.
    int false Str, NoneType the integral grid
    maxcycle false Int, NoneType the maximum number of scf cycles
    metadata false
    multiplicity false Int, NoneType spin multiplicity; 0 means RKS
    options false Dict, NoneType Use custom metadata.options instead of automatic.
    tight false Bool, NoneType Use tight optimization criteria.
    wfn_stable_opt false Bool, NoneType if true, perform wfn stability optimization
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 Multiplicity and number of el. doesn't match.
    302 Input options are invalid.
    380 Vibrational analysis did not succeed.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.delta_scf

    class: aiida_nanotech_empa.workflows.gaussian:GaussianDeltaScfWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    functional true Str xc functional
    gaussian_code true Code
    structure true StructureData input geometry
    metadata false
    multiplicity false Int, NoneType spin multiplicity; 0 means RKS
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    parent_calc_folder false RemoteData, NoneType the folder of a completed gaussian calculation
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 Multiplicity and number of el. doesn't match.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.natorb

    class: aiida_nanotech_empa.workflows.gaussian:GaussianNatOrbWorkChain

    No description available

    InputRequiredValid typesDescription
    gaussian_code true Code
    parent_calc_folder true RemoteData parent Gaussian calculation directory
    parent_calc_params true Dict parent Gaussian calculation output parameters
    cubegen_code false Code, NoneType
    cubegen_parser_params false Dict, NoneType Additional parameters to cubegen parser.
    edge_space false Float, NoneType Extra cube space in addition to molecule bounding box [ang].
    formchk_code false Code, NoneType
    metadata false
    num_natural_orbital_cubes false Int, NoneType Generate cubes for SAVED natural orbitals (n*occ and n*virt).
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    save_natorb_chk false Bool, NoneType Save natural orbitals in the chk file.Can introduce errors for larger systems
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.spin

    class: aiida_nanotech_empa.workflows.gaussian:GaussianSpinWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set_opt true Str basis_set for opt
    basis_set_scf true Str basis_set for scf
    cubegen_code true Code
    formchk_code true Code
    functional true Str xc functional
    gaussian_code true Code
    multiplicity_list true List spin multiplicities
    structure true StructureData input geometry
    empirical_dispersion false Str, NoneType Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")
    metadata false
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.hf_mp2

    class: aiida_nanotech_empa.workflows.gaussian:GaussianHfMp2WorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    gaussian_code true Code
    structure true StructureData input geometry
    cubegen_code false Code, NoneType
    cubegen_parser_params false Dict, NoneType Additional parameters to cubegen parser.
    edge_space false Float, NoneType Extra cube space in addition to molecule bounding box [ang].
    formchk_code false Code, NoneType
    metadata false
    multiplicity false Int, NoneType spin multiplicity; 0 means RKS
    num_orbital_cubes false Int, NoneType Generate cubes for the mp2 orbitals (n*occ and n*virt).
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    parent_calc_folder false RemoteData, NoneType the folder of a completed gaussian calculation
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    301 Multiplicity and number of el. doesn't match.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.constr_opt_chain

    class: aiida_nanotech_empa.workflows.gaussian:GaussianConstrOptChainWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    functional true Str xc functional
    gaussian_code true Code
    structure true StructureData input geometry
    basis_set_scf false Str, NoneType basis_set for SCF
    empirical_dispersion false Str, NoneType Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")
    extra_scf_mults false List, NoneType Extra multiplicites for the SCF
    list_of_constraints false List, NoneType Supported constraints: ("distance", n1, n2, d)
    metadata false
    multiplicity false Int, NoneType spin multiplicity; 0 means RKS
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    tight false Bool, NoneType Use tight optimization criteria.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.casscf

    class: aiida_nanotech_empa.workflows.gaussian:GaussianCasscfWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    gaussian_code true Code
    m true Int Number of orbitals CAS(n,m).
    n true Int Number of electrons CAS(n,m).
    parent_calc_folder true RemoteData parent Gaussian calculation directory
    cubegen_code false Code, NoneType
    formchk_code false Code, NoneType
    metadata false
    mp2 false Bool, NoneType calculate the MP2 correction (CASMP2).
    multiplicity false Int, NoneType spin multiplicity
    num_orbital_cubes false Int, NoneType Generate cubes for orbitals (n*occ and n*virt).
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    uno false Bool, NoneType Use the natural orbitals from the previous calculation.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.casscf_series

    class: aiida_nanotech_empa.workflows.gaussian:GaussianCasscfSeriesWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str Basis set
    gaussian_code true Code
    nm_list true List Successive list of (n,m) tuples to run CAS(n,m).
    structure true StructureData input geometry
    cubegen_code false Code, NoneType
    formchk_code false Code, NoneType
    init_functional false Str, NoneType Functional for the initial orbitals.
    metadata false
    mp2 false Bool, NoneType calculate the MP2 correction (CASMP2).
    multiplicity_list false List, NoneType spin multiplicity
    num_orbital_cubes false Int, NoneType Generate cubes for orbitals (n*occ and n*virt).
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    start_calc_folder false RemoteData, NoneType Read starting orbitals from here instead.
    start_uno false Bool, NoneType Use natural orbitals of the start calculation.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    302 Input options are invalid.
    390 One or more steps of the work chain failed.

  • nanotech_empa.gaussian.nics

    class: aiida_nanotech_empa.workflows.gaussian:GaussianNicsWorkChain

    No description available

    InputRequiredValid typesDescription
    basis_set true Str basis_set
    functional true Str xc functional
    gaussian_code true Code
    structure true StructureData input geometry
    charge false Int, NoneType Charge of the system
    empirical_dispersion false Str, NoneType Include empirical dispersion corrections(e.g. "GD3", "GD3BJ")
    height false Float, NoneType Height of NICS centers
    metadata false
    multiplicity false Int, NoneType spin multiplicity; 0 means RKS
    opt false Bool, NoneType False do not optimize structure
    options false Dict, NoneType Use custom metadata.options instead of the automatic ones.
    wfn_stable_opt false Bool, NoneType if true, perform wfn stability optimization
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.geo_opt

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kGeoOptWorkChain

    No description available

    InputRequiredValid typesDescription
    code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    structure true StructureData
    sys_params true Dict
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    cubehandler_code false Code, NoneType
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the work chain (geo_opt_protocol).
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.fragment_separation

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kFragmentSeparationWorkChain

    WorkChain to compute adsoprtion energy for a molecule on a substrate.

    InputRequiredValid typesDescription
    auxilary_dictionaries true Dict Dictionaries to append to the CP2K input dictionary right before the job submission. It is useful to add constraints and collective variables to the input.
    code true Code
    dft_params true Dict multiplicities, dictionary: multiplicity of each fragment. Use 'all' to specify the multiplicity of the whole system. magnetization_per_site: Magnetization per site of the whole system. Magnetization per site of the fragments will be extracted automatically. charges, dictionary: Charges of each fragment. No need to specify the charge of the full system as it would be computed automatically. uks: Use unrestricted Kohn-Sham.
    fragments true List List of indices of atoms defining individual fragments.
    structure true StructureData A molecule on a substrate.
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    cubehandler_code false Code, NoneType
    fixed_atoms false List, NoneType Fixed atoms of the whole system. Fixed atoms of the fragments will be extracted automatically.
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    options false int Define options for the cacluations: walltime, memory, CPUs, etc.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol used by the work chain (geo_opt_protocol).
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    300 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.ads_gw_ic

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kAdsorbedGwIcWorkChain

    WorkChain to run GW and IC for an adsorbed system Two different ways to run: 1) geometry of a molecule adsorbed on a substrate 2) isolated molecule & adsorption height

    InputRequiredValid typesDescription
    code true Code
    structure true StructureData A molecule on a substrate or an isolated molecule.
    ads_height false Float, NoneType Adsoprtion height from the molecular geometrical center.Required if an isolated molecule is specified.
    debug false Bool, NoneType Run downstream CP2K work chains with fast debug settings.
    geometry_mode false Str, NoneType Possibilities: ads_geo, gas_opt
    magnetization_per_site false List, NoneType
    metadata false
    multiplicity false Int, NoneType
    options false dict Define options for the cacluations: walltime, memory, CPUs, etc.
    protocol false Str, NoneType Protocol supported by the Cp2kMoleculeGwWorkChain.
    substrate false Str Substrate type, determines the image charge plane.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    380 Specified substrate is not supported.
    381 Structure analysis failed.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.molecule_gw

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeGwWorkChain

    No description available

    InputRequiredValid typesDescription
    code true Code
    structure true StructureData
    debug false Bool, NoneType Run with fast parameters for debugging.
    magnetization_per_site false List, NoneType
    metadata false
    multiplicity false Int, NoneType
    options false dict Define options for the cacluations: walltime, memory, CPUs, etc.
    protocol false Str, NoneType Either 'gapw_std', 'gapw_hq', 'gpw_std'
    run_image_charge false Bool, NoneType Run the image charge correction calculation.
    z_ic_plane false Float, NoneType
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    381 SCF of the first step did not converge.
    382 SCF of the second step did not converge.
    383 SCF produced a negative gap.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.mol_opt_gw

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kMoleculeOptGwWorkChain

    WorkChain to optimize molecule and run GW: Two different ways to run: 1) optimize geo and run gw 2) run gw

    InputRequiredValid typesDescription
    code true Code
    structure true StructureData An isolated molecule.
    debug false Bool, NoneType Run with fast parameters for debugging.
    geo_opt false Bool, NoneType Perform geo opt step.
    magnetization_per_site false List, NoneType
    metadata false
    multiplicity false Int, NoneType
    options false dict Define options for the cacluations: walltime, memory, CPUs, etc.
    protocol false Str, NoneType Protocol supported by the GW workchain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.pdos

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kPdosWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    dft_params true Dict
    molecule_indices true List
    options true int Define options for the cacluations: walltime, memory, CPUs, etc.
    overlap_params true Dict
    pdos_lists true List
    structure true StructureData Coordinates of the whole system.
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    do_overlap false Bool
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    overlap_code false Code, NoneType
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain workchain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.orbitals

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kOrbitalsWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    spm_code true Code
    spm_params true Dict
    structure true StructureData
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    cubehandler_code false Code, NoneType
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.stm

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kStmWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    spm_code true Code
    spm_params true Dict
    structure true StructureData
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.afm

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kAfmWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    ppafm_code true Code
    ppafm_params true Dict
    structure true StructureData
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.hrstm

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kHrstmWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    dft_params true Dict
    hrstm_code true Code
    hrstm_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    ppm_code true Code
    ppm_params true Dict
    structure true StructureData
    metadata false
    parent_calc_folder false RemoteData, NoneType
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.diag

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kDiagWorkChain

    No description available

    InputRequiredValid typesDescription
    cp2k_code true Code
    structure true StructureData
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    dft_params false Dict
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    options false Dict, NoneType Define options for the cacluations: walltime, memory, CPUs, etc.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    pdos_lists false List, NoneType
    protocol false Str, NoneType Protocol supported by the Cp2kBaseWorkChain.
    settings false Dict, NoneType
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.replica

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kReplicaWorkChain

    Workflow to run Replica Chain calculations with CP2K.

    InputRequiredValid typesDescription
    code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    structure true StructureData
    sys_params true Dict
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kBaseWorkChain.
    restart_from false Str, NoneType
    OutputRequiredValid typesDescription
    details true Dict
    structures true StructureData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One geo opt failed

  • nanotech_empa.cp2k.neb

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kNebWorkChain

    No description available

    InputRequiredValid typesDescription
    code true Code
    dft_params true Dict
    neb_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    structure true StructureData
    sys_params true Dict
    metadata false
    protocol false Str, NoneType Protocol supported by the Cp2kDiagWorkChain.
    replicas false StructureData nodes of input replicas
    restart_from false Str, NoneType
    wfn_cp_commands false Str, NoneType
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    380 no structures specified
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.phonons

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kPhononsWorkChain

    No description available

    InputRequiredValid typesDescription
    code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    phonons_params true Dict
    structure true StructureData
    sys_params true Dict
    clean_workdir false Bool, NoneType Clean called CP2K calculation work directories after termination.
    max_iterations false Int, NoneType Maximum number of CP2K restart attempts delegated to cp2k.base.
    metadata false
    on_unhandled_failure false Str, NoneType Action for unhandled cp2k.base failures: abort, pause, restart_once, or restart_and_pause.
    parent_calc_folder false RemoteData, NoneType
    pause_on_max_iterations false Bool, NoneType Pause cp2k.base for inspection when restart max_iterations is reached.
    protocol false Str, NoneType Protocol supported by the Cp2kGeoOptWorkChain.
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps of the work chain failed.

  • nanotech_empa.cp2k.reftraj

    class: aiida_nanotech_empa.workflows.cp2k:Cp2kRefTrajWorkChain

    Workflow to run Replica Chain calculations with CP2K.

    InputRequiredValid typesDescription
    code true Code
    dft_params true Dict
    options true dict Define options for the cacluations: walltime, memory, CPUs, etc.
    sys_params true Dict
    trajectory true TrajectoryData
    metadata false
    num_batches false Int
    parent_calc_folder false RemoteData, NoneType
    protocol false Str, NoneType Protocol supported by the Cp2kBaseWorkChain.
    restart false Bool, NoneType
    OutputRequiredValid typesDescription
    details true Dict
    structures true StructureData
    Exit statusMessage
    1 The process has failed with an unspecified error.
    2 The process failed with legacy failure mode.
    10 The process returned an invalid output.
    11 The process did not register a required output.
    390 One or more steps failed
Job scheduler support aiida.schedulers

  • slurm_ethz_euler

    aiida_nanotech_empa.schedulers:ETHZEulerSlurmScheduler