Quantum ESPRESSO#
- class nexus.pwscf.Pwscf(**sim_args)[source]#
Bases:
Simulation- Attributes:
- vdw_table
- working_directory
Methods
acquire_dependents(sim)append(value)class_error(message[, header, exit, trace, ...])Report an error relating to a class.
eliminate()enter(directory[, changedir, msg])Have Nexus enter a directory and change its current working directory.
error(message[, header, exit, trace])Report an error inside a class.
first()keys()list(*keys)log(*texts, **kwargs)Write output to log file.
open_log(filepath)save([fpath])separate_inputs(kwargs[, overlapping_kw, ...])sorted_keys()traverse_full_cascade(operation, *args, **kwargs)warn(msg[, indent])Warning from inside a Nexus class.
active
add
add_optional
analyze
analyzer_type
app_command
attempt_files
block_dependents
check_dependencies
check_required
check_result
check_sim_status
check_status
check_subcascade
check_types
check_types_optional
class_get
class_has
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
clear_all_sims
close_log
code_name
completed
condense_name
copy
copy_file
copy_from
copy_to
create_directories
data_repr
delete
delete_optional
delete_required
depends
dict
dlog
downstream_simids
errfile_text
execute
extract
extract_optional
fake
fill_produces
fill_products
get
get_dependencies
get_optional
get_output
get_output_files
get_path
get_required
get_result
has_generic_input
idstr
incorporate_result
init_job
init_job_extra
input_type
inverse
items
last
leave
list_optional
load
load_analyzer_image
load_image
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
outfile_text
path_exists
post_analyze
post_init
post_submit
pre_check_status
pre_create_directories
pre_init
pre_send_files
pre_write_inputs
progress
propagate_identifier
random_key
ready
receive_charge_density
receive_structure
reconstruct_cascade
reset_indicators
reset_wait_ids
restore_default_settings
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
settings
shallow_copy
show_input
submit
tlog
to_dict
to_obj
transfer_from
transfer_to
traverse_cascade
tree
tuple
undo_depends
update_process_id
values
write
write_dependents
write_end_splash
write_inputs
write_prep
write_splash
- input_type#
alias of
PwscfInput
- analyzer_type#
alias of
PwscfAnalyzer
- generic_identifier = 'pwscf'#
- application = 'pw.x'#
- application_properties = {'mpi', 'serial'}#
- application_results = {'charge_density', 'orbitals', 'restart', 'structure'}#
- supports_restarts = True#
- vdw_table = None#
- allowed_requirements = ['none', 'structure', 'charge_density', 'orbitals']#