ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
Arguments:
Key- Description
word
directory The relative path where all input and output files will be placed. If this does not exist, it will be
created. Existing directories will be moved to directory-TIMESTAMP unless
self._rename_existing_dir is set to false.
label The prefix of .param, .cell, .castep, etc. files.
Additional Settings
Internal Description
Setting
_castep_command (=castep): the actual shell command used to call CASTEP.
_check_checkfile (=True): this makes write_param() only write a continue or reuse statement if the
addressed .check or .castep_bin file exists in the directory.
_copy_pspots (=False): if set to True the calculator will actually copy the needed pseudo-potential
(*.usp) file, usually it will only create symlinks.
_export_settings (=True): if this is set to True, all calculator internal settings shown here will be included
in the .param in a comment line (#) and can be read again by merge_param. merge_param
can be forced to ignore this directive using the optional argument
ignore_internal_keys=True.
_force_write (=True): this controls wether the *cell and *param will be overwritten.
_prepare_input_only (=False): If set to True, the calculator will create *cell und *param file but not start the
calculation itself. If this is used to prepare jobs locally and run on a remote cluster it is
recommended to set _copy_pspots = True.
_castep_pp_path (=’.’) : the place where the calculator will look for pseudo-potential files.
_rename_existing_dir (=True) : when using a new instance of the calculator, this will move directories out of
the way that would be overwritten otherwise, appending a date string.
_set_atoms (=False) : setting this to True will overwrite any atoms object previously attached to the
calculator when reading a .castep file. By de- fault, the read() function will only create a
new atoms object if none has been attached and other- wise try to assign forces etc. based
on the atom’s positions. _set_atoms=True could be necessary if one uses CASTEP’s
internal geometry optimization (calc.param.task=’GeometryOptimization’)
because then the positions get out of sync. Warning: this option is generally not
recommended unless one knows one really needs it. There should never be any need, if
CASTEP is used as a single-point calculator.
_track_output(=False) : if set to true, the interface will append a number to the label on all input and
output files, where n is the number of calls to this instance. Warning: this setting may consume
a lot more disk space because of the additio- nal *check files.
_try_reuse (=_track_output) : when setting this, the in- terface will try to fetch the reuse file
from the previous run even if _track_output is True. By de- fault it is equal to
_track_output, but may be overridden.
Since this behavior may not always be desirable for single-point calculations. Regular
reuse for e.g. a geometry-optimization can be achieved by setting calc.param.reuse
= True.
Special features:
.dryrun_ok() Runs castep_command seed -dryrun in a temporary directory return True if all variables
initialized ok. This is a fast way to catch errors in the input. Afterwards _kpoints_used is set.
.merge_param() Takes a filename or filehandler of a .param file or CastepParam instance and merges it into
the current calculator instance, overwriting current settings
132 Chapter 7. Documentation for modules in ASE