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[source]

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)[source]

Parse the given file. Return EventReport.

report_exception(filename, exc)[source]

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)[source]

Return the list of handler classes.

class ScfConvergenceWarning(src_file, src_line, message)[source]

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 = u'!ScfConvergenceWarning'
class NscfConvergenceWarning(src_file, src_line, message)[source]

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 = u'!NscfConvergenceWarning'
class RelaxConvergenceWarning(src_file, src_line, message)[source]

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 = u'!RelaxConvergenceWarning'
class Correction(handler, actions, event, reset=False)[source]

Bases: monty.json.MSONable

as_dict(**kwargs)[source]
classmethod from_dict(d)[source]
class DilatmxError(src_file, src_line, message)[source]

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 = u'!DilatmxError'
class DilatmxErrorHandler(max_dilatmx=1.3)[source]

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(**kwargs)[source]
can_change_physics = False
event_class

alias of DilatmxError

classmethod from_dict(d)[source]
handle_input_event(abiinput, outdir, event)[source]
handle_task_event(task, event)[source]