Quantum ESPRESSO Analyzer

nexus.pwscf_analyzer.is_number(s)

nexus.pwscf_analyzer.pwscf_time(tsin)

class nexus.pwscf_analyzer.PwscfAnalyzer(arg0=None, infile_name=None, outfile_name=None, pw2c_outfile_name=None, analyze=False, xml=False, warn=False, md_only=False)

Bases: SimulationAnalyzer

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
analyze
check_required
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
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
leave
list_optional
load
make_movie
md_plots
md_statistics
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
plot_bandstructure
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_electron_counts
write_end_splash
write_splash

analyze()

write_electron_counts(filepath=None, return_flag=False)

md_statistics(equil=None, autocorr=None)

md_plots(show=True)

make_movie(filename, filepath=None)

plot_bandstructure(filename=None, filepath=None, max_min_e=None, show=False, save=True, show_vbm_cbm=True, k_labels=None)

class nexus.pwscf_data_reader.QEXML

Bases: DevBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
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
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
finalize
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

array_keys = {'_value', 'columns', 'len', 'size', 'type'}

finalize()

nexus.pwscf_data_reader.readval(s)

nexus.pwscf_data_reader.read_qexml(inp)

nexus.pwscf_postprocessors.readval(val)

nexus.pwscf_postprocessors.writeval(val)

class nexus.pwscf_postprocessors.Namelist(text=None, **vals)

Bases: DevBase

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

classmethod class_init()

check_names(label, names)

assign_values(label, **vals)

read_text(text)

write_text()

name_set = {}

namelist = 'unknown'

names = []

class nexus.pwscf_postprocessors.NamelistInput(filepath=None, **vals)

Bases: SimulationInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

classmethod class_init()

read_text(text, filepath=None)

write_text(filepath=None)

name_map

namelist_classes

namelist_set = {}

namelists = []

class nexus.pwscf_postprocessors.PostProcessSimulation(**kwargs)

Bases: Simulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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

analyzer_type

alias of NullSimulationAnalyzer

check_result(result_name, sim)

app_command()

check_sim_status()

get_output_files()

nexus.pwscf_postprocessors.generate_ppsim(gen_input=None, Sim=None, **kwargs)

class nexus.pwscf_postprocessors.PPInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'inputpp'

names = ['prefix', 'outdir', 'filplot', 'plot_num', 'spin_component', 'sample_bias', 'kpoint', 'kband', 'lsign', 'emin', 'emax']

name_set = {'emax', 'emin', 'filplot', 'kband', 'kpoint', 'lsign', 'outdir', 'plot_num', 'prefix', 'sample_bias', 'spin_component'}

class nexus.pwscf_postprocessors.PPPlotNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'plot'

names = ['nfile', 'filepp', 'weight', 'iflag', 'output_format', 'fileout', 'interpolation', 'e1', 'e2', 'e3', 'x0', 'nx', 'ny', 'nz', 'radius']

name_set = {'e1', 'e2', 'e3', 'fileout', 'filepp', 'iflag', 'interpolation', 'nfile', 'nx', 'ny', 'nz', 'output_format', 'radius', 'weight', 'x0'}

class nexus.pwscf_postprocessors.PPInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['inputpp', 'plot']

namelist_classes = inputpp               type                   plot                  type                

name_map = e1                    str                    e2                    str                    e3                    str                    emax                  str                    emin                  str                    fileout               str                    filepp                str                    filplot               str                    iflag                 str                    interpolation         str                    kband                 str                    kpoint                str                    lsign                 str                    nfile                 str                    nx                    str                    ny                    str                    nz                    str                    outdir                str                    output_format         str                    plot_num              str                    prefix                str                    radius                str                    sample_bias           str                    spin_component        str                    weight                str                    x0                    str                 

namelist_set = {'inputpp', 'plot'}

class nexus.pwscf_postprocessors.PP(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 PPInput

generic_identifier = 'pp'

application = 'pp.x'

nexus.pwscf_postprocessors.generate_pp_input

alias of PPInput

nexus.pwscf_postprocessors.generate_pp(**kwargs)

class nexus.pwscf_postprocessors.DosNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'dos'

names = ['prefix', 'outdir', 'ngauss', 'degauss', 'Emin', 'Emax', 'DeltaE', 'fildos']

name_set = {'DeltaE', 'Emax', 'Emin', 'degauss', 'fildos', 'ngauss', 'outdir', 'prefix'}

class nexus.pwscf_postprocessors.DosInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['dos']

namelist_classes = dos                   type                

name_map = DeltaE                str                    Emax                  str                    Emin                  str                    degauss               str                    fildos                str                    ngauss                str                    outdir                str                    prefix                str                 

namelist_set = {'dos'}

class nexus.pwscf_postprocessors.Dos(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 DosInput

generic_identifier = 'dos'

application = 'dos.x'

nexus.pwscf_postprocessors.generate_dos_input

alias of DosInput

nexus.pwscf_postprocessors.generate_dos(**kwargs)

class nexus.pwscf_postprocessors.BandsNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'bands'

names = ['prefix', 'outdir', 'filband', 'spin_component', 'lsigma', 'lp', 'filp', 'lsym', 'no_overlap', 'plot_2d', 'firstk', 'lastk']

name_set = {'filband', 'filp', 'firstk', 'lastk', 'lp', 'lsigma', 'lsym', 'no_overlap', 'outdir', 'plot_2d', 'prefix', 'spin_component'}

class nexus.pwscf_postprocessors.BandsInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['bands']

namelist_classes = bands                 type                

name_map = filband               str                    filp                  str                    firstk                str                    lastk                 str                    lp                    str                    lsigma                str                    lsym                  str                    no_overlap            str                    outdir                str                    plot_2d               str                    prefix                str                    spin_component        str                 

namelist_set = {'bands'}

class nexus.pwscf_postprocessors.Bands(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 BandsInput

generic_identifier = 'bands'

application = 'bands.x'

nexus.pwscf_postprocessors.generate_bands_input

alias of BandsInput

nexus.pwscf_postprocessors.generate_bands(**kwargs)

class nexus.pwscf_postprocessors.ProjwfcNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'projwfc'

names = ['ngauss', 'degauss', 'Emin', 'Emax', 'deltaE', 'prefix', 'outdir', 'fildos', 'filproj', 'filpdos', 'lsym', 'pawproj', 'lwrite_overlaps', 'lbinary_data']

name_set = {'Emax', 'Emin', 'degauss', 'deltaE', 'fildos', 'filpdos', 'filproj', 'lbinary_data', 'lsym', 'lwrite_overlaps', 'ngauss', 'outdir', 'pawproj', 'prefix'}

class nexus.pwscf_postprocessors.ProjwfcInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['projwfc']

namelist_classes = projwfc               type                

name_map = Emax                  str                    Emin                  str                    degauss               str                    deltaE                str                    fildos                str                    filpdos               str                    filproj               str                    lbinary_data          str                    lsym                  str                    lwrite_overlaps       str                    ngauss                str                    outdir                str                    pawproj               str                    prefix                str                 

namelist_set = {'projwfc'}

class nexus.pwscf_postprocessors.ProjwfcAnalyzer(arg0=None, outfile=None, analyze=False, warn=False, strict=False)

Bases: SimulationAnalyzer

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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.
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
analyze
check_required
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
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
open_log
path_exists
random_key
read_lowdin
read_states
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_lowdin
write_splash

analyze()

open_log()

read_states()

read_lowdin()

write_lowdin(filepath=None, sum=None, tot=None, pol=None, up=None, down=None, all=True, long=False)

close_log()

class nexus.pwscf_postprocessors.Projwfc(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 ProjwfcInput

analyzer_type

alias of ProjwfcAnalyzer

generic_identifier = 'projwfc'

application = 'projwfc.x'

post_analyze(analyzer)

nexus.pwscf_postprocessors.generate_projwfc_input(prefix='pwscf', outdir='pwscf_output', **vals)

nexus.pwscf_postprocessors.generate_projwfc(**kwargs)

class nexus.pwscf_postprocessors.CpppInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'inputpp'

names = ['prefix', 'fileout', 'output', 'outdir', 'lcharge', 'lforces', 'ldynamics', 'lpdb', 'lrotation', 'ns1', 'ns2', 'ns3', 'np1', 'np2', 'np3', 'nframes', 'ndr', 'atomic_number', 'charge_density', 'state', 'lbinary']

name_set = {'atomic_number', 'charge_density', 'fileout', 'lbinary', 'lcharge', 'ldynamics', 'lforces', 'lpdb', 'lrotation', 'ndr', 'nframes', 'np1', 'np2', 'np3', 'ns1', 'ns2', 'ns3', 'outdir', 'output', 'prefix', 'state'}

class nexus.pwscf_postprocessors.CpppInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['inputpp']

namelist_classes = inputpp               type                

name_map = atomic_number         str                    charge_density        str                    fileout               str                    lbinary               str                    lcharge               str                    ldynamics             str                    lforces               str                    lpdb                  str                    lrotation             str                    ndr                   str                    nframes               str                    np1                   str                    np2                   str                    np3                   str                    ns1                   str                    ns2                   str                    ns3                   str                    outdir                str                    output                str                    prefix                str                    state                 str                 

namelist_set = {'inputpp'}

class nexus.pwscf_postprocessors.Cppp(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 CpppInput

generic_identifier = 'cppp'

application = 'cppp.x'

nexus.pwscf_postprocessors.generate_cppp_input

alias of CpppInput

nexus.pwscf_postprocessors.generate_cppp(**kwargs)

class nexus.pwscf_postprocessors.PwexportInputppNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'inputpp'

names = ['prefix', 'outdir', 'pseudo_dir', 'psfile', 'single_file', 'ascii', 'pp_file', 'uspp_spsi']

name_set = {'ascii', 'outdir', 'pp_file', 'prefix', 'pseudo_dir', 'psfile', 'single_file', 'uspp_spsi'}

class nexus.pwscf_postprocessors.PwexportInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['inputpp']

namelist_classes = inputpp               type                

name_map = ascii                 str                    outdir                str                    pp_file               str                    prefix                str                    pseudo_dir            str                    psfile                str                    single_file           str                    uspp_spsi             str                 

namelist_set = {'inputpp'}

class nexus.pwscf_postprocessors.Pwexport(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 PwexportInput

generic_identifier = 'pwexport'

application = 'pw_export.x'

nexus.pwscf_postprocessors.generate_pwexport_input

alias of PwexportInput

nexus.pwscf_postprocessors.generate_pwexport(**kwargs)

class nexus.pwscf_postprocessors.HpNamelist(text=None, **vals)

Bases: Namelist

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
error(message[, header, exit, trace])	Report an error inside a class.
first()
keys()
list(*keys)
open_log(filepath)
save([fpath])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
assign_values
check_names
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
list_optional
load
log
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read_text
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_text

namelist = 'inputhp'

names = ['prefix', 'outdir', 'max_seconds', 'nq1', 'nq2', 'nq3', 'skip_equivalence_q', 'determine_num_pert_only', 'find_atpert', 'docc_thr', 'skip_type', 'equiv_type', 'perturb_only_atom', 'start_q', 'last_q', 'sum_pertq', 'compute_hp', 'conv_thr_chi', 'thresh_init', 'ethr_nscf', 'niter_max', 'alpha_mix(i)', 'nmix', 'num_neigh', 'lmin', 'rmax', 'dist_thr']

name_set = {'alpha_mix(i)', 'compute_hp', 'conv_thr_chi', 'determine_num_pert_only', 'dist_thr', 'docc_thr', 'equiv_type', 'ethr_nscf', 'find_atpert', 'last_q', 'lmin', 'max_seconds', 'niter_max', 'nmix', 'nq1', 'nq2', 'nq3', 'num_neigh', 'outdir', 'perturb_only_atom', 'prefix', 'rmax', 'skip_equivalence_q', 'skip_type', 'start_q', 'sum_pertq', 'thresh_init'}

class nexus.pwscf_postprocessors.HpInput(filepath=None, **vals)

Bases: NamelistInput

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
check_required
check_types
check_types_optional
class_get
class_has
class_init
class_items
class_keys
class_log
class_set
class_set_optional
class_set_single
class_warn
clear
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
incorporate_system
inverse
is_valid
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
path_exists
random_key
read
read_file_text
read_text
return_structure
return_system
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_file_text
write_splash
write_text

namelists = ['inputhp']

namelist_classes = inputhp               type                

name_map = alpha_mix(i)          str                    compute_hp            str                    conv_thr_chi          str                    determine_num_pert_only  str                    dist_thr              str                    docc_thr              str                    equiv_type            str                    ethr_nscf             str                    find_atpert           str                    last_q                str                    lmin                  str                    max_seconds           str                    niter_max             str                    nmix                  str                    nq1                   str                    nq2                   str                    nq3                   str                    num_neigh             str                    outdir                str                    perturb_only_atom     str                    prefix                str                    rmax                  str                    skip_equivalence_q    str                    skip_type             str                    start_q               str                    sum_pertq             str                    thresh_init           str                 

namelist_set = {'inputhp'}

class nexus.pwscf_postprocessors.HpAnalyzer(arg0=None, outfile=None, analyze=False, warn=False, strict=False)

Bases: SimulationAnalyzer

Attributes:

working_directory

Methods

append(value)
class_error(message[, header, exit, trace, ...])	Report an error relating to a class.
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])
sorted_keys()
warn(msg[, indent])	Warning from inside a Nexus class.

add
add_optional
analyze
check_required
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
close_hubbard_dat
close_log
copy
copy_from
copy_to
data_repr
delete
delete_optional
delete_required
dict
dlog
extract
extract_optional
get
get_optional
get_path
get_required
inverse
items
last
leave
list_optional
load
mem_usage
move_from
move_from_optional
move_to
move_to_optional
not_implemented
obj
open_hubbard_dat
path_exists
random_key
read_hubbard_dat
select_random
serial
set
set_optional
set_path
shallow_copy
tlog
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write
write_end_splash
write_splash

analyze()

open_hubbard_dat()

read_hubbard_dat()

close_hubbard_dat()

class nexus.pwscf_postprocessors.Hp(**kwargs)

Bases: PostProcessSimulation

Attributes:

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
reconstruct_cascade
reset_indicators
reset_wait_ids
save_analyzer_image
save_attempt
save_image
select_random
send_files
serial
set
set_app_name
set_directories
set_files
set_optional
set_path
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 HpInput

analyzer_type

alias of HpAnalyzer

generic_identifier = 'hp'

application = 'hp.x'

application_results = {'hubbard_parameters'}

check_result(result_name, sim)

get_result(result_name, sim)

nexus.pwscf_postprocessors.generate_hp_input(prefix='pwscf', outdir='pwscf_output', **vals)

nexus.pwscf_postprocessors.generate_hp(**kwargs)

nexus.pwscf_postprocessors.cls

alias of HpInput