RMG Input

class nexus.rmg_input.RmgInputSettings(*vars, **kwargs)

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
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

enforce_min_value = True

enforce_max_value = True

enforce_allowed = True

check_on_write = True

nexus.rmg_input.read_string(v)

nexus.rmg_input.read_boolean(v)

nexus.rmg_input.read_integer(v)

nexus.rmg_input.read_double(v)

nexus.rmg_input.read_integer_array(v)

nexus.rmg_input.read_double_array(v)

nexus.rmg_input.write_string(v)

nexus.rmg_input.write_boolean(v)

nexus.rmg_input.write_integer(v)

nexus.rmg_input.write_double(v)

nexus.rmg_input.write_integer_array(v)

nexus.rmg_input.write_double_array(v)

class nexus.rmg_input.RmgKeyword(key_spec, section_name)

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
values
write

read(value)

write(value)

assign(value)

valid(value, message=False)

class nexus.rmg_input.FormattedRmgKeyword(key_spec, section_name)

Bases: RmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

read(value)

write(value)

assign(value)

valid(value, message=False)

valid_no_msg(value)

class nexus.rmg_input.FormattedTableRmgKeyword(key_spec, section_name)

Bases: FormattedRmgKeyword

Attributes:

array_options

array_types

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

array_options = None

array_types = None

exclude_fields = {}

assign(value)

valid_no_msg(value)

class nexus.rmg_input.PseudopotentialKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

array_options = [{'pseudos', 'species'}]

array_types = pseudos               tuple                  species               tuple               

read(value)

write(value)

class nexus.rmg_input.KpointsKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

array_options = [{'kpoints', 'weights'}]

array_types = kpoints               tuple                  weights               tuple               

read(value)

write(value)

class nexus.rmg_input.KpointsBandstructureKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

array_options = [{'counts', 'kpoints', 'labels'}]

array_types = counts                tuple                  kpoints               tuple                  labels                tuple               

read(value)

write(value)

class nexus.rmg_input.AtomsKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
valid_no_msg
values
write

formats = ('basic', 'movable', 'movable_moment', 'moment', 'spin_ratio', 'full_spin')

array_options = [{'atoms', 'positions'}, {'atoms', 'movable', 'positions'}, {'atoms', 'moments', 'positions'}, {'atoms', 'moments', 'movable', 'positions'}, {'atoms', 'movable', 'positions', 'spin_ratio'}, {'atoms', 'movable', 'positions', 'spin_phi', 'spin_ratio', 'spin_theta'}]

array_types = atoms                 tuple                  moments               tuple                  movable               tuple                  positions             tuple                  spin_phi              tuple                  spin_ratio            tuple                  spin_theta            tuple               

exclude_fields = ['format']

read(value)

write(value)

class nexus.rmg_input.HubbardUKeyword(key_spec, section_name)

Bases: RmgKeyword

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
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
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
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
valid
values
write

read(value)

write(value)

assign(value)

valid(value, message=False)

class nexus.rmg_input.RmgInputSpec

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
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

class nexus.rmg_input.RmgCalcModes

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
full_mode
get
get_optional
get_path
get_required
inverse
is_full_mode
is_short_mode
items
last
list_optional
load
log
mode_match
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
short_mode
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

is_full_mode(mode)

is_short_mode(mode)

full_mode(short_mode)

short_mode(full_mode)

mode_match(text, short=False)

class nexus.rmg_input.RmgInput(filepath=None)

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
assign
check_required
check_types
check_types_optional
check_valid
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
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

assign(**values)

read_text(contents, filepath=None)

write_text(filepath=None)

check_valid(exit=True)

is_valid()

return_structure(units='B')

nexus.rmg_input.generate_rmg_input(**kwargs)

nexus.rmg_input.generate_any_rmg_input(**kwargs)