Command Line Interface (CLI)

Command Line Interface (CLI)#

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

aiida-abacus Command#

The aiida-abacus command provides tools for managing ABACUS pseudopotentials and numerical atomic orbitals.

aiida-abacus#

AiiDA ABACUS command line tools

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

Options

-p, --profile <profile>#

Execute the command for this profile instead of the default profile.

pseudos#

Top level command for handling ABACUS pseudopotentials and orbitals.

aiida-abacus pseudos [OPTIONS] COMMAND [ARGS]...
create-family#

Create an AtomicOrbitalFamily from a collection interactively.

COLLECTION_LABEL is the label of the source collection. FAMILY_LABEL is the label for the new family.

Example:

aiida-abacus pseudos create-family apns-efficiency-v1 my-family

aiida-abacus pseudos create-family [OPTIONS] COLLECTION_LABEL FAMILY_LABEL

Options

--description <description>#

Description for the created family

Arguments

COLLECTION_LABEL#

Required argument

FAMILY_LABEL#

Required argument

install-apns#

Install APNS pseudopotential and orbital set.

Installs two lowercase APNS collections: - apns-efficiency-v1: collection plus default family of the same label - apns-precision-v1: collection only, preserving multiple orbital variants per element

aiida-abacus pseudos install-apns [OPTIONS]

Options

--update#

Force re-download and re-install.

--dry-run#

Show what would be done.

--source-path <source_path>#

Local APNS zip archive (skip download).

install-collection#

Install pseudopotential and orbital collections from known sets or local paths.

SOURCES can be: - A known set name (e.g., ‘apns-efficiency/precision-v1’) - One or more local directory or ZIP file paths

Examples:

# Install from known set aiida-abacus pseudos install-collection apns-efficiency/precision-v1

# Install from local directory aiida-abacus pseudos install-collection /path/to/orbitals –label my-collection

# Install from multiple paths aiida-abacus pseudos install-collection /path/to/set1 /path/to/set2.zip –label combined

# Install from ZIP file aiida-abacus pseudos install-collection orbitals.zip –label from-zip

For known sets, this downloads and imports predefined collections. For local paths, this recursively scans for .orb and .upf/.UPF files and creates a single collection with ALL orbital variants (no selection).

Collections store ALL orbital variants. Use ‘aiida-abacus pseudos create-family’ to create calculation-ready families from collections.

aiida-abacus pseudos install-collection [OPTIONS] SOURCES...

Options

-l, --label <label>#

Label for created collection (required for local paths)

-d, --description <description>#

Description for the collection

--force-download#

Force re-download even if cached file exists (known sets only)

--dry-run#

Show what would be done without actually importing

Arguments

SOURCES#

Required argument(s)

install-dojo#

Install PseudoDojo norm-conserving pseudopotentials with numerical atomic orbitals.

Downloads the ABACUS-orbitals repository from GitHub (pinned commit) and creates both a collection and a default family.

The default family label follows the pattern: DOJO-v0.4-PBE-<SR|FR>-<tag>

aiida-abacus pseudos install-dojo [OPTIONS]

Options

--tag <tag>#

Basis set tag.

Options:

dzp | tzdp

--relativistic <relativistic>#

Scalar-relativistic or full-relativistic.

Options:

SR | FR

--functional <functional>#

XC functional.

--include-lanthanides#

Also import Dojo-NC-SR La-Series orbitals.

--update#

Force re-download and re-install.

--dry-run#

Show what would be done.

--source-path <source_path>#

Local path to archive (skip download).

install-sg15#

Install SG15 ONCV pseudopotentials with numerical atomic orbitals.

Downloads the ABACUS-orbitals repository from GitHub (pinned commit) and creates both a collection (all variants) and a default family (one orbital per element).

The default family label follows the pattern: SG15-v1.0-PBE-<tag>

aiida-abacus pseudos install-sg15 [OPTIONS]

Options

--tag <tag>#

Basis set tag.

Options:

sz | dzp | tzdp

--functional <functional>#

XC functional.

--update#

Force re-download and re-install.

--dry-run#

Show what would be done.

--source-path <source_path>#

Local path to archive (skip download).

list-collections#

List all imported orbital collections.

aiida-abacus pseudos list-collections [OPTIONS]
list-families#

List all imported orbital families.

aiida-abacus pseudos list-families [OPTIONS]
list-sets#

List all available pseudopotential sets that can be installed by name.

aiida-abacus pseudos list-sets [OPTIONS]
show-collection#

Show detailed information about a specific orbital collection.

aiida-abacus pseudos show-collection [OPTIONS] COLLECTION_LABEL

Arguments

COLLECTION_LABEL#

Required argument

show-family#

Show detailed information about a specific orbital family, including pseudopotentials and orbitals.

aiida-abacus pseudos show-family [OPTIONS] FAMILY_LABEL

Arguments

FAMILY_LABEL#

Required argument

See Also#