`aiida_vasp.parsers.neb`#

Module Contents#

Classes#

Parser for handling NEB calculations.

Functions#

gather_quantities_neb

Gather quantities and put them into the target dictionary

Data#

`DEFAULT_EXCLUDED_QUANTITIES`
`DEFAULT_EXCLUDED_NODE`
`DEFAULT_REQUIRED_QUANTITIES`
`DEFAULT_FILE_MAPPING`
`MISC_QUANTITIES`

API#

aiida_vasp.parsers.neb.DEFAULT_EXCLUDED_QUANTITIES = ('energies', 'chgcar', 'wavecar', 'projectors', 'charge_density', 'magnetization_density', 'elastic_...#

aiida_vasp.parsers.neb.DEFAULT_EXCLUDED_NODE = 'tuple(...)'#

aiida_vasp.parsers.neb.DEFAULT_REQUIRED_QUANTITIES = ('run_status', 'run_stats')#

aiida_vasp.parsers.neb.DEFAULT_FILE_MAPPING = None#

aiida_vasp.parsers.neb.MISC_QUANTITIES = ('total_energies', 'notifications', 'run_status', 'run_stats', 'version', 'forces', 'stress', 'site_...#

class aiida_vasp.parsers.neb.NebParser(node)[source]#

Bases: aiida_vasp.parsers.vasp.VaspParser

Parser for handling NEB calculations.

Initialization

Initialize the Parser instance

parse(**kwargs)[source]#

get_num_images()[source]#: Return the number of images

_create_outputs()[source]#: Create the outputs

_compose_structure(quantities_each)[source]#: Compose the structure output nodes

_compose_trajectory(quantities_each)[source]#: Compose the trajectory output node

_compose_misc(quantities_each)[source]#: Compose the misc output node

_check_vasp_errors(parser_notifications)[source]#: Detect simple vasp execution problems and returns the exit_codes to be set

aiida_vasp.parsers.neb.gather_quantities_neb(quantities_each, namespace, dst, fields)[source]#: Gather quantities and put them into the target dictionary