Quantum ESPRESSO#
- class nexus.pwscf.Pwscf(**sim_args)[source]#
Bases:
Simulation- Attributes:
- vdw_table
- 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
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
input_type
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
receive_charge_density
receive_structure
reconstruct_cascade
record_timestamp
reset_indicators
reset_wait_ids
restore_default_settings
save_analyzer_image
save_attempt
save_image
send_files
set_app_name
set_directories
settings
show_input
submit
traverse_cascade
undo_depends
update
update_process_id
values
warn
write_dependents
write_inputs
write_prep
- input_type#
alias of
PwscfInput
- analyzer_type#
alias of
PwscfAnalyzer
- generic_identifier = 'pwscf'#
- application = 'pw.x'#
- application_properties = frozenset({'mpi', 'serial'})#
- application_results = frozenset({'charge_density', 'orbitals', 'restart', 'structure'})#
- supports_restarts = True#
- vdw_table = None#
- allowed_requirements = ('none', 'structure', 'charge_density', 'orbitals')#