schrodinger.application.desmond.stage.jobs module¶
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class
schrodinger.application.desmond.stage.jobs.
SnapcoreCoordinates
(fh_ref_coord: <built-in function array>, fh_mut_coord: <built-in function array>, sh_ref_coord: <built-in function array>, sh_mut_coord: <built-in function array>)[source]¶ Bases:
object
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fh_ref_coord
: numpy.array¶
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fh_mut_coord
: numpy.array¶
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sh_ref_coord
: numpy.array¶
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sh_mut_coord
: numpy.array¶
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__init__
(fh_ref_coord: numpy.array, fh_mut_coord: numpy.array, sh_ref_coord: numpy.array, sh_mut_coord: numpy.array) → None¶ Initialize self. See help(type(self)) for accurate signature.
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class
schrodinger.application.desmond.stage.jobs.
DesmondJob
(task='', gid=None, permanent_restrain=None, permanent_group=None, *arg, **kwarg)[source]¶ Bases:
schrodinger.application.desmond.cmj.Job
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class
Time
(launch, start, end, num_cpu, cpu_time, duration)¶ Bases:
object
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__init__
(launch, start, end, num_cpu, cpu_time, duration)¶ Initialize self. See help(type(self)) for accurate signature.
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USE_GPU
= False¶
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finish
()¶
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get_proc_time
()¶
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static
get_time
(jctrl, num_cpu)¶
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process_completed_job
(jctrl: schrodinger.job.jobcontrol.Job, checkpoint_requested=False, restart_requested=False)¶ Check for valid output and set status of job, assuming job is already complete.
- Parameters
checkpoint_requested – Set to True if the job should checkpoint. Default if False.
restart_requested – Set to True if the job should checkpoint and restart. Default if False.
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requeue
(jctrl: schrodinger.job.jobcontrol.Job)¶
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class
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class
schrodinger.application.desmond.stage.jobs.
DesmondBackendJob
(task='', gid=None, permanent_restrain=None, permanent_group=None, *arg, **kwarg)[source]¶ Bases:
schrodinger.application.desmond.stage.jobs.DesmondJob
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USE_GPU
= True¶
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class
Time
(launch, start, end, num_cpu, cpu_time, duration)¶ Bases:
object
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__init__
(launch, start, end, num_cpu, cpu_time, duration)¶ Initialize self. See help(type(self)) for accurate signature.
-
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__init__
(task='', gid=None, permanent_restrain=None, permanent_group=None, *arg, **kwarg)¶
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describe
()¶
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static
err_handler
(job)¶
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finish
()¶
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get_proc_time
()¶
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static
get_time
(jctrl, num_cpu)¶
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process_completed_job
(jctrl: schrodinger.job.jobcontrol.Job, checkpoint_requested=False, restart_requested=False)¶ Check for valid output and set status of job, assuming job is already complete.
- Parameters
checkpoint_requested – Set to True if the job should checkpoint. Default if False.
restart_requested – Set to True if the job should checkpoint and restart. Default if False.
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requeue
(jctrl: schrodinger.job.jobcontrol.Job)¶
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class
schrodinger.application.desmond.stage.jobs.
FepJob
(fepid=None, n_win=None, i_win=None, fepout=None, egout=None, fragname=None, snapcore: Optional[schrodinger.application.desmond.stage.jobs.SnapcoreCoordinates] = None, *arg, **kwarg)[source]¶ Bases:
schrodinger.application.desmond.stage.jobs.DesmondBackendJob
,schrodinger.application.desmond.picklejar.Picklable
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id
= 0¶
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__init__
(fepid=None, n_win=None, i_win=None, fepout=None, egout=None, fragname=None, snapcore: Optional[schrodinger.application.desmond.stage.jobs.SnapcoreCoordinates] = None, *arg, **kwarg)[source]¶
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class
Time
(launch, start, end, num_cpu, cpu_time, duration)¶ Bases:
object
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__init__
(launch, start, end, num_cpu, cpu_time, duration)¶ Initialize self. See help(type(self)) for accurate signature.
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USE_GPU
= True¶
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static
err_handler
(job)¶
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finish
()¶
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get_proc_time
()¶
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static
get_time
(jctrl, num_cpu)¶
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process_completed_job
(jctrl: schrodinger.job.jobcontrol.Job, checkpoint_requested=False, restart_requested=False)¶ Check for valid output and set status of job, assuming job is already complete.
- Parameters
checkpoint_requested – Set to True if the job should checkpoint. Default if False.
restart_requested – Set to True if the job should checkpoint and restart. Default if False.
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requeue
(jctrl: schrodinger.job.jobcontrol.Job)¶
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