pymatgen.io.abinit.events module

This module defines the events signaled by abinit during the execution. It also provides a parser to extract these events form the main output file and the log file.

class EventsParser

Bases: object

Parses the output or the log file produced by ABINIT and extract the list of events.

Error

alias of EventsParserError

parse(filename, verbose=0)

Parse the given file. Return EventReport.

report_exception(filename, exc)

This method is used when self.parser raises an Exception so that we can report a customized EventReport object with info the exception.

get_event_handler_classes(categories=None)

Return the list of handler classes.

class ScfConvergenceWarning(src_file, src_line, message)

Bases: pymatgen.io.abinit.events.AbinitCriticalWarning

Warning raised when the GS SCF cycle did not converge.

Basic constructor for AbinitEvent.

Parameters

• message – String with human-readable message providing info on the event.

• src_file – String with the name of the Fortran file where the event is raised.

• Integer giving the line number in src_file. (src_line) –

yaml_tag = '!ScfConvergenceWarning'

class NscfConvergenceWarning(src_file, src_line, message)

Bases: pymatgen.io.abinit.events.AbinitCriticalWarning

Warning raised when the GS NSCF cycle did not converge.

Basic constructor for AbinitEvent.

Parameters

• message – String with human-readable message providing info on the event.

• src_file – String with the name of the Fortran file where the event is raised.

• Integer giving the line number in src_file. (src_line) –

yaml_tag = '!NscfConvergenceWarning'

class RelaxConvergenceWarning(src_file, src_line, message)

Bases: pymatgen.io.abinit.events.AbinitCriticalWarning

Warning raised when the structural relaxation did not converge.

Basic constructor for AbinitEvent.

Parameters

• message – String with human-readable message providing info on the event.

• src_file – String with the name of the Fortran file where the event is raised.

• Integer giving the line number in src_file. (src_line) –

yaml_tag = '!RelaxConvergenceWarning'

class Correction(handler, actions, event, reset=False)

Bases: monty.json.MSONable

as_dict()

A JSON serializable dict representation of an object.

classmethod from_dict(d)

class DilatmxError(src_file, src_line, message)

Bases: pymatgen.io.abinit.events.AbinitError

This Error occurs in variable cell calculations when the increase in the unit cell volume is too large.

Basic constructor for AbinitEvent.

Parameters

• message – String with human-readable message providing info on the event.

• src_file – String with the name of the Fortran file where the event is raised.

• Integer giving the line number in src_file. (src_line) –

yaml_tag = '!DilatmxError'

class DilatmxErrorHandler(max_dilatmx=1.3)

Bases: pymatgen.io.abinit.events.ErrorHandler

Handle DilatmxError. Abinit produces a netcdf file with the last structure before aborting The handler changes the structure in the input with the last configuration and modify the value of dilatmx.

as_dict()

Basic implementation of as_dict if __init__ has no arguments. Subclasses may need to overwrite.

can_change_physics = False

event_class

alias of DilatmxError

classmethod from_dict(d)

Basic implementation of from_dict if __init__ has no arguments. Subclasses may need to overwrite.

handle_input_event(abiinput, outdir, event)

handle_task_event(task, event)

Method to handle Abinit events.

Parameters

• task – Task object.

• event – AbinitEvent found in the log file.

Returns

0 if no action has been applied, 1 if the problem has been fixed.