VASP#
- class nexus.vasp.Vasp(*, job: Job, identifier: str | None = None, path: PathLike = '', infile: PathLike | None = None, outfile: PathLike | None = None, errfile: PathLike | None = None, nexus_logfile: PathLike | None = None, imagefile: PathLike | None = None, input: SimulationInput | None = None, files: Collection[PathLike] | None = None, dependencies: tuple[Simulation, str] | list[tuple[Simulation, str]] | None = None, analysis_request: QmcpackAnalysisRequest | None = None, block: bool = False, block_subcascade: bool = False, app_name: str | PathLike | None = None, app_props: Collection[str] | None = None, system: PhysicalSystem | None = None, skip_submit: bool | None = None, force_write: bool = False, simlabel: str | None = None, fake_sim: bool | None = None, restartable: bool = False, force_restart: bool = False)[source]#
Bases:
Simulation- Attributes:
- working_directory
Methods
acquire_dependents(sim)copy()eliminate()enter(directory, *[, changedir, msg])Have Nexus enter a directory and change its current working directory.
nxs_print(*texts[, n, progress])Write text to standard output.
save([filepath])separate_inputs(kwargs[, overlapping_kw, sim_kw])traverse_full_cascade(operation, *args, **kwargs)active
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_result
check_sim_status
check_status
check_subcascade
clear
clear_all_sims
code_name
completed
condense_name
copy_file
create_directories
depends
downstream_simids
errfile_text
error
execute
fake
fill_produces
fill_products
get_dependencies
get_output
get_output_files
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
items
keys
leave
load
load_analyzer_image
load_image
mem_usage
outfile_text
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
ready
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
set_files
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep
- analyzer_type#
alias of
VaspAnalyzer
- generic_identifier = 'vasp'#
- application = 'vasp'#
- application_properties = frozenset({'mpi', 'serial'})#
- application_results = frozenset({'structure'})#
- allow_overlapping_files = True#
- vasp_save_files = ('DOSCAR', 'IBZKPT', 'CONTCAR', 'KPOINTS', 'PCDAT', 'POSCAR', 'OUTCAR', 'vasprun.xml', 'EIGENVAL', 'INCAR', 'XDATCAR', 'OSZICAR')#