schrodinger.application.desmond.stage.jobs module

class schrodinger.application.desmond.stage.jobs.DesmondJob(task='', gid=None, permanent_restrain=None, permanent_group=None, *arg, **kwarg)

Bases: schrodinger.application.desmond.cmj.Job

static err_handler(job)

__init__(task='', gid=None, permanent_restrain=None, permanent_group=None, *arg, **kwarg)

describe()

class Time(launch, start, end, num_cpu, cpu_time, duration)

Bases: object

__init__(launch, start, end, num_cpu, cpu_time, duration)

finish()

get_proc_time()

static get_time(jctrl, num_cpu)

launch(host=None)

Launches the job via jobcontrol.

process_completed_job()

Check for valid output and set status of job, assuming job is already complete.

update()

class schrodinger.application.desmond.stage.jobs.FepJob(fepid=None, n_win=None, i_win=None, fepout=None, egout=None, fragname=None, *arg, **kwarg)

Bases: schrodinger.application.desmond.stage.jobs.DesmondJob, schrodinger.application.desmond.picklejar.Picklable

id = 0

__init__(fepid=None, n_win=None, i_win=None, fepout=None, egout=None, fragname=None, *arg, **kwarg)

class Time(launch, start, end, num_cpu, cpu_time, duration)

Bases: object

__init__(launch, start, end, num_cpu, cpu_time, duration)

static err_handler(job)

finish()

get_proc_time()

static get_time(jctrl, num_cpu)

launch(host=None)

Launches the job via jobcontrol.

process_completed_job()

Check for valid output and set status of job, assuming job is already complete.

update()

describe()