VASP Analyzer

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

Bases: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

basic_types = frozenset({'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

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
update
values
warn

nexus.vasp_analyzer.readval(val)

nexus.vasp_analyzer.read_vxml(filepath)

class nexus.vasp_analyzer.VaspLines(lines)

Bases: DevBaseNexus

Methods

copy()
save([filepath])

advance
advance_line
advance_token
clear
error
get_line
get_line_ahead
items
keys
load
nxs_print
remainder
rewind
update
values
warn

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: DevBaseNexus

Methods

copy()
save([filepath])

clear
error
items
keys
load
nxs_print
read
update
values
warn

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

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])

analyze
analyze_outcar
clear
error
items
keys
leave
load
mem_usage
update
values
warn

analyze(outcar=None)

analyze_outcar(outcar)