schrodinger :: application :: desmond :: stage :: MatSciAnalysis :: Class MatSciAnalysis

Class MatSciAnalysis

         object --+        
                  |        
picklejar.Picklable --+    
                      |    
          cmj.StageBase --+
                          |
                         MatSciAnalysis

This class sets up and runs automatic analysis for material-science related jobs.

Nested Classes

[hide private]

Inherited from cmj.StageBase: __metaclass__

Instance Methods

[hide private]

PARAM(...)

__init__(self, *arg, **kwarg)
initialization of Material Science Analysis stage

crunch(self)
do all the setup and submit the calculations

list of ark objects

getMSJobKeywords(self)
This returns the keywords used for this job type.

hook_captured_successful_job(self, job)

Inherited from cmj.StageBase: __getstate__, __setstate__, capture, check_param, describe, determine, pack_stage, poststage, prestage, push, release, restart_subjobs, time_stage

Inherited from cmj.StageBase (private): _effect, _gen_unique_jobname, _get_jobname_and_dir, _get_macro_dict, _log, _param_jlaunch_opt_check, _print, _reg_param_postcheck, _reg_param_precheck, _set

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

[hide private]

DEFAULT_BULK_TYPE = 'cohes_e density heat_vap pressure_tensor ...

NAME = 'matsci_analysis'

Inherited from cmj.StageBase: count, stage_cls, stage_obj

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

PARAM(...)

Overrides: cmj.StageBase.PARAM

init(self, *arg, **kwarg)
(Constructor)

initialization of Material Science Analysis stage

Overrides: object.__init__

crunch(self)

do all the setup and submit the calculations

Overrides: cmj.StageBase.crunch

getMSJobKeywords(self)

This returns the keywords used for this job type.

Returns: list of ark objects: Standard job keywords

hook_captured_successful_job(self, job)

Overrides: cmj.StageBase.hook_captured_successful_job: (inherited documentation)

Class Variable Details

[hide private]

DEFAULT_BULK_TYPE

Value:

'cohes_e density heat_vap pressure_tensor sol_param volume'

Class MatSciAnalysis

PARAM(...)

__init__(self, *arg, **kwarg) (Constructor)

crunch(self)

getMSJobKeywords(self)

hook_captured_successful_job(self, job)

DEFAULT_BULK_TYPE

init(self, *arg, **kwarg)
(Constructor)