VASP Analyzer

class nexus.vasp_analyzer.VXML(tag, attr=None)

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

basic_types = {'dimension', 'field', 'i', 'set', 'time', 'v'}

data_types = float                 type                   int                   type                   string                type                

class nexus.vasp_analyzer.VXMLcoll(tag, attr=None)

Bases: VXML

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

nexus.vasp_analyzer.readval(val)

nexus.vasp_analyzer.read_vxml(filepath)

class nexus.vasp_analyzer.VaspLines(lines)

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
advance
advance_line
advance_token
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_line
get_line_ahead
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
remainder
rewind
select_random
serial
set
set_optional
set_path
shallow_copy
to_dict
to_obj
transfer_from
transfer_to
tree
tuple
values
write

advance_line(amount)

advance_token(token)

advance(amount)

remainder()

rewind(point=0)

get_line(point=None)

get_line_ahead(nahead)

nexus.vasp_analyzer.read_outcar_header_values(vlines, odata)

nexus.vasp_analyzer.read_outcar_core_potentials(vlines, odata)

nexus.vasp_analyzer.read_outcar_fermi_energy(vlines, odata)

nexus.vasp_analyzer.read_outcar_bands(vlines, odata)

nexus.vasp_analyzer.read_outcar_charge_mag(vlines, odata, token)

nexus.vasp_analyzer.read_outcar_total_charge(vlines, odata)

nexus.vasp_analyzer.read_outcar_magnetization(vlines, odata)

nexus.vasp_analyzer.read_outcar_stress(vlines, odata)

nexus.vasp_analyzer.read_outcar_cell(vlines, odata)

nexus.vasp_analyzer.read_outcar_position_force(vlines, odata)

nexus.vasp_analyzer.read_outcar_accounting(vlines, odata)

class nexus.vasp_analyzer.OutcarData(filepath=None, lines=None)

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

any_functions = [('header_values', <function read_outcar_header_values>)]

elast_functions = [('core_potentials', <function read_outcar_core_potentials>), ('fermi_energy', <function read_outcar_fermi_energy>), ('bands', <function read_outcar_bands>), ('total_charge', <function read_outcar_total_charge>), ('magnetization', <function read_outcar_magnetization>), ('stress', <function read_outcar_stress>), ('cell', <function read_outcar_cell>), ('position_force', <function read_outcar_position_force>)]

ilast_functions = [('accounting', <function read_outcar_accounting>)]

read_outcar_functions = [('header_values', <function read_outcar_header_values>), ('core_potentials', <function read_outcar_core_potentials>), ('fermi_energy', <function read_outcar_fermi_energy>), ('bands', <function read_outcar_bands>), ('total_charge', <function read_outcar_total_charge>), ('magnetization', <function read_outcar_magnetization>), ('stress', <function read_outcar_stress>), ('cell', <function read_outcar_cell>), ('position_force', <function read_outcar_position_force>), ('accounting', <function read_outcar_accounting>)]

read(ilast=False, elast=False, all=True)

class nexus.vasp_analyzer.VaspAnalyzer(arg0=None, xml=False, analyze=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
analyze_outcar
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
path_exists
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_end_splash
write_splash

analyze(outcar=None)

analyze_outcar(outcar)