Command Line Interface (CLI)#

This page documents the command line interface for AiiDA-VASP. The documentation below is automatically generated from the CLI implementation using sphinx-click.

aiida-vasp#

AiiDA VASP command line tools

Usage

aiida-vasp [OPTIONS] COMMAND [ARGS]...

Options

-p, --profile <profile>#: Execute the command for this profile instead of the default profile.

import#

Import an existing calculation into the database. The calculation will be imported as a VaspCalculation with inputs/outputs connected. TODO: automatically link to existing StructureData node using hashing mechanism.

Usage

aiida-vasp import [OPTIONS] PATH

Options

-c, --code <code>#: Code to use for the calculation.

-f, --potential-family <potential_family>#: Potential family to use if POTCAR is missing.

-m, --potential-mapping <potential_mapping>#: JSON string mapping elements to potentials.

--include-wavecar#: Include WAVECAR file if present.

--include-chgcar#: Include CHGCAR file if present.

--stdout-file <stdout_file>#: Name of the stdout file to look for.

-l, --label <label>#: Label for the imported calculation.

-d, --description <description>#: Description for the imported calculation.

-g, --group <group>#: Group to add the calculation to.

--submit-daemon#: Submit to daemon instead of running directly.

-q, --quiet#: Suppress output except for errors.

-y, --yes#: Automatically confirm all prompts.

Arguments

PATH#: Required argument

launch#

Launch a VASP workchain with the specified protocol and input set.

Usage

aiida-vasp launch [OPTIONS]

Options

-p, --preset <preset>#: Preset to use for the calculation.

-s, --structure <structure>#: Path to a structure file to use for the calculation or a pk/uuid

-pt, --protocol <protocol>#: The protocol to use for the calculation.

-c, --code <code>#: Required Code to use for the calculation.

-m, --max-wallclock-seconds <max_wallclock_seconds>#: Maximum wallclock time for the calculation.

-nm, --num-machines <num_machines>#: Number of machines to use for the calculation.

-np, --tot-num-mpiprocs <tot_num_mpiprocs>#: Total number of MPI processes to use for the calculation.

-op, --options <options>#: Options for the calculation (JSON or key=value format).

-r, --resources <resources>#: Options for the calculation (JSON or key=value format).

-ov, --overrides <overrides>#: Path to a file containing input overrides

-rs, --relax-settings <relax_settings>#: Path to a file containing relaxation settings

--incar-overrides <incar_overrides>#: Additional incar overrides to be passed as set_incar method of the InputGenerator.

-bs, --band-settings <band_settings>#: Explicit settings or a path to a file containing band settings

-cs, --converge-settings <converge_settings>#: Explicit settings or path to a file containing convergence settings

-u, --updates <updates>#: Path to a file containing calls to set_xxx methods.

-fvf, --from-vasp-folder <from_vasp_folder>#: Path to existing VASP folder to use as input template.

-g, --group <group>#: Group to store the calculation in.

-l, --label <label>#: Required Label for the calculation.

-d, --description <description>#: Description for the calculation.

-dry, --dryrun#: Show what would be done without actually submitting.

-rd, --run-directly#: Run the calculation directly in the current python process.

--workchain-type <workchain_type>#

Type of workchain to launch.

Options:: vasp | relax | band | converge | hybrid_band

--match-existing, --no-match-existing#: Try to match and use an existing structure node if available.

-y, --yes#: Automatic yes to prompts; assume “yes” as answer to all prompts.

-al, --alias <alias>#: Alias to be set using aiida-grouppathx

potcar#

Top level command for handling VASP POTCAR files.

Usage

aiida-vasp potcar [OPTIONS] COMMAND [ARGS]...

exportfamily#

Export a POTCAR family into a compressed tar archive or folder.

Usage

aiida-vasp potcar exportfamily [OPTIONS]

Options

-p, --path <path>#: Path to location of the exported POTCAR family.

-n, --name <name>#: Required The name you want to give this family of potential(s). This is the name you will use in the future when telling which potentials to use for a specific calculation or workflow.

--dry-run#: Only display what would be exported.

-z, --as-archive#: Create a compressed archive (.tar.gz) instead of a folder.

-v, --verbose#: Print the names of all created files.

fix-inconsistent-symbols#

Fix inconsistent families

Usage

aiida-vasp potcar fix-inconsistent-symbols [OPTIONS] [FAMILY_NAME]

Options

--dryrun#

Arguments

FAMILY_NAME#: Optional argument

integrity#

Check the integrity of a POTCAR family

Usage

aiida-vasp potcar integrity [OPTIONS] FAMILY_NAME

Options

--show-each#: Show the resolution of each symbol

Arguments

FAMILY_NAME#: Required argument

listfamilies#

List available families of VASP potcar files.

Usage

aiida-vasp potcar listfamilies [OPTIONS]

Options

-e, --element <element>#: Filter for families containing potentials for all given elements.

-s, --symbol <symbol>#: Filter for families containing potentials for all given symbols.

-d, --description#: Also show the description.

listsymbols#

List available symbols in a POTCAR family group.

Usage

aiida-vasp potcar listsymbols [OPTIONS] FAMILY_NAME

Arguments

FAMILY_NAME#: Required argument

migratefamilies#

Migrate the type_string associated with the potcar family groups.

Previously, these groups has type_string: data.vasp.potcar.family. Since AiiDA 1.2, groups used by plugins should be defined by subclass and entrypoint names. This commands recreates the old style group using the PotcarGroup class.

Usage

aiida-vasp potcar migratefamilies [OPTIONS]

upload-from-pymatgen#

Upload a family of VASP potcar files from pymatgen

If you have pymatgen installed and configured to locate the correct VASP POTCAR files, you can use this command to upload a family of VASP potcar files into aiida-vasp.

Usage

aiida-vasp potcar upload-from-pymatgen [OPTIONS]

Options

--functional <functional>#

Name of the functional to be used for the POTCAR files.

Options:: PBE | PBE_52 | PBE_52_W_HASH | PBE_54 | PBE_54_W_HASH | PBE_64 | LDA | LDA_52 | LDA_52_W_HASH | LDA_54 | LDA_54_W_HASH | LDA_64 | PW91 | LDA_US | PW91_US | Perdew_Zunger81

-n, --name <name>#: Required The name you want to give this family of potential(s). This is the name you will use in the future when telling which potentials to use for a specific calculation or workflow.

-D, --description <DESCRIPTION>#: A description for the family.

--stop-if-existing#: An option to abort when encountering a previously uploaded POTCAR file.

--dry-run#: Do not commit to database or modify configurations.

uploadfamily#

Upload a family of VASP potcar files.

Usage

aiida-vasp potcar uploadfamily [OPTIONS]

Options

-p, --path <path>#: Path to a folder or archive containing the POTCAR files. You can supply the archive that you downloaded from the VASP server. The path does not need to be specified, if that is the case, the current path is used.

-n, --name <name>#: Required The name you want to give this family of potential(s). This is the name you will use in the future when telling which potentials to use for a specific calculation or workflow.

-D, --description <DESCRIPTION>#: A description for the family.

--stop-if-existing#: An option to abort when encountering a previously uploaded POTCAR file.

--dry-run#: Do not commit to database or modify configurations.

presets#

List available presets for VASP calculations.

Usage

aiida-vasp presets [OPTIONS] [PRESET]

Options

--show-content#: Include the content of the protocol files.

Arguments

PRESET#: Optional argument

protocols#

List all available protocols for VASP workchains.

Usage

aiida-vasp protocols [OPTIONS] [WORKFLOW_TAG]

Options

--show-content#: Include the content of the protocol files.

Arguments

WORKFLOW_TAG#: Optional argument

status#

Check the status of a VaspCalculation or VasoWorkChain.

Usage

aiida-vasp status [OPTIONS] PROCESS_PK

Arguments

PROCESS_PK#: Required argument

tools#

Tool for aiida-vasp related data

Usage

aiida-vasp tools [OPTIONS] COMMAND [ARGS]...

export#

Export a VASP calculation, works for both VaspCalculation or VaspWorkChain

Usage

aiida-vasp tools export [OPTIONS] PROCESS FOLDER

Options

--include-potcar#: Whether to include POTCAR in the export folder

--decompress#: Wether to decompress the contents

Arguments

PROCESS#: Required argument

FOLDER#: Required argument

relaxcat#

Cat the output of the last calculation of a finished workflow

Usage

aiida-vasp tools relaxcat [OPTIONS] WORKFLOW FNAME

Arguments

WORKFLOW#: Required argument

FNAME#: Required argument

remotecat#

Print the conetent of a remote file to STDOUT

This command for printing the content of a remote file to STDOUT. Useful for analysing running calculations.

Usage

aiida-vasp tools remotecat [OPTIONS] CALCJOB FNAME

Options

-s, --save-to <save_to>#: Name of the file to save to

Arguments

CALCJOB#: Required argument

FNAME#: Required argument

remotepull#

Pull a calculation folder from the remote

This command for pull a calculation folder to a local folder. rsync is used for doing the heavy lifting.

Usage

aiida-vasp tools remotepull [OPTIONS] CALCJOB DEST

Options

-m, --max-size <max_size>#: Maximum size of the files to be retrieved - this is passed to rsync

Arguments

CALCJOB#: Required argument

DEST#: Required argument

remotetail#

Follow a file on the remote computer

This command will launch a ssh session dedicated for following a file using the tail -f command

Usage

aiida-vasp tools remotetail [OPTIONS] CALCJOB FNAME

Arguments

CALCJOB#: Required argument

FNAME#: Required argument