atlas.core.command_line.setup package

Setup wizard infrastructure for ATLAS configuration.

Submodules

atlas.core.command_line.setup._common module

Shared utilities for the ATLAS setup subcommands.

atlas.core.command_line.setup._common.check_aiida() → bool

Return True if aiida-core is importable.

atlas.core.command_line.setup._common.heading(title: str, subtitle: str = '') → None

Print a section heading.

atlas.core.command_line.setup._common.list_codes() → list[str]

Return full labels of configured AiiDA codes.

atlas.core.command_line.setup._common.list_computers() → list[str]

Return labels of configured AiiDA computers.

atlas.core.command_line.setup._common.list_profiles() → tuple[list[str], str | None]

Return (profile_names, default_name) or ([], None).

atlas.core.command_line.setup._common.require_profile() → bool

Check that an AiiDA profile is loaded. Print an error if not.

atlas.core.command_line.setup._code module

AiiDA code setup.

atlas.core.command_line.setup._code.setup_code() → None

Create an AiiDA code interactively.

atlas.core.command_line.setup._computer module

AiiDA computer setup.

atlas.core.command_line.setup._computer.setup_computer() → None

Create and configure an AiiDA computer interactively.

atlas.core.command_line.setup._mpkey module

Materials Project API key setup.

atlas.core.command_line.setup._mpkey.setup_mp_key() → None

Set up the Materials Project API key interactively.

atlas.core.command_line.setup._potcar module

AiiDA-VASP potential family (POTCAR) setup.

atlas.core.command_line.setup._potcar.setup_potcar() → None

Upload a VASP POTCAR family to the AiiDA database.

atlas.core.command_line.setup._profile module

AiiDA profile setup.

atlas.core.command_line.setup._profile.setup_profile() → None

Create or select an AiiDA profile interactively.

atlas.core.command_line.setup._status module

Show current ATLAS setup status.

atlas.core.command_line.setup._status.show_status() → None

Display a summary of the current ATLAS configuration.

Module contents

ATLAS setup subcommands.

atlas.core.command_line.setup.setup_code() → None

Create an AiiDA code interactively.

atlas.core.command_line.setup.setup_computer() → None

Create and configure an AiiDA computer interactively.

atlas.core.command_line.setup.setup_mp_key() → None

Set up the Materials Project API key interactively.

atlas.core.command_line.setup.setup_potcar() → None

Upload a VASP POTCAR family to the AiiDA database.

atlas.core.command_line.setup.setup_profile() → None

Create or select an AiiDA profile interactively.

atlas.core.command_line.setup.show_status() → None

Display a summary of the current ATLAS configuration.