RMG Input

class nexus.rmg_input.RmgInputSettings

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

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: DevBaseNexus

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
values
warn
write

read(value)

write(value)

assign(value)

valid(value, *, message=False)

class nexus.rmg_input.FormattedRmgKeyword(key_spec, section_name)

Bases: RmgKeyword

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
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

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
write

array_options = None

array_types = None

exclude_fields = frozenset({})

assign(value)

valid_no_msg(value)

class nexus.rmg_input.PseudopotentialKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
write

array_options = (frozenset({'pseudos', 'species'}),)

array_types = pseudos               tuple                  species               tuple               

read(value)

write(value)

class nexus.rmg_input.KpointsKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
write

array_options = (frozenset({'kpoints', 'weights'}),)

array_types = kpoints               tuple                  weights               tuple               

read(value)

write(value)

class nexus.rmg_input.KpointsBandstructureKeyword(key_spec, section_name)

Bases: FormattedTableRmgKeyword

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
write

array_options = (frozenset({'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

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
valid_no_msg
values
warn
write

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

array_options = (frozenset({'atoms', 'positions'}), frozenset({'atoms', 'movable', 'positions'}), frozenset({'atoms', 'moments', 'positions'}), frozenset({'atoms', 'moments', 'movable', 'positions'}), frozenset({'atoms', 'movable', 'positions', 'spin_ratio'}), frozenset({'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 = frozenset({'format'})

read(value)

write(value)

class nexus.rmg_input.HubbardUKeyword(key_spec, section_name)

Bases: RmgKeyword

Methods

copy()
save([filepath])

assign
clear
error
items
keys
load
nxs_print
read
update
valid
values
warn
write

read(value)

write(value)

assign(value)

valid(value, *, message=False)

class nexus.rmg_input.RmgInputSpec

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

class nexus.rmg_input.RmgCalcModes

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
full_mode
is_full_mode
is_short_mode
items
keys
load
mode_match
nxs_print
short_mode
update
values
warn

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:

run_mode

Return the short run mode corresponding to calculation_mode.

working_directory

Methods

copy()
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])

assign
check_valid
clear
error
incorporate_system
is_valid
items
keys
leave
load
mem_usage
read
read_file_text
read_text
return_structure
return_system
update
values
warn
write
write_file_text
write_text

property run_mode

Return the short run mode corresponding to calculation_mode.

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)