def run_shelxd_drmaa(njobs, job_settings):
'''Run shelxd on cluster with settings given in dictionary, containing:
nrefl = 1 + floor(nref / 100000) - space to allocate
ncpu - number of cpus to use
wd - working directory'''
import drmaa
with drmaa.Session() as session:
job = session.createJobTemplate()
batches = range(0, len(job_settings), njobs)
for idx in batches:
jobs = []
for _settings in job_settings[idx:idx+njobs]:
nrefl = _settings['nrefl']
ncpu = _settings['ncpu']
wd = _settings['wd']
setup_job_drmaa(job,
'shelxd', ['-L%d' % nrefl, 'sad_fa', '-t%d' % ncpu],
[], wd, ncpu, timeout = 600)
jobs.append(session.runJob(job))
session.synchronize(jobs, drmaa.Session.TIMEOUT_WAIT_FOREVER, True)
session.deleteJobTemplate(job)
return
def run_shelxe_drmaa(njobs, job_settings):
'''Run shelxe on cluster with settings given in dictionary, containing:
nsite - number of sites
solv - solvent fraction
resol - high resolution limit
hand - original or inverted
wd - working directory'''
import drmaa
with drmaa.Session() as session:
job = session.createJobTemplate()
batches = range(0, len(job_settings), njobs)
for idx in batches:
jobs = []
for _settings in job_settings[idx:idx + njobs]:
nsite = _settings['nsite']
solv = _settings['solv']
hand = _settings['hand']
resol = _settings['resol']
nrefl = _settings['nrefl']
wd = _settings['wd']
if hand == 'original':
setup_job_drmaa(job,
'shelxe', [
'sad', 'sad_fa',
'-l%d' % nrefl,
'-h%d' % nsite,
'-s%f' % solv,
'-d%f' % resol, '-m20'
], [],
wd,
1,
timeout=600)
else:
setup_job_drmaa(job,
'shelxe', [
'sad', 'sad_fa',
'-l%d' % nrefl,
'-h%d' % nsite,
'-s%f' % solv,
'-d%f' % resol, '-m20', '-i'
], [],
wd,
1,
timeout=600)
jobs.append(session.runJob(job))
session.synchronize(jobs, drmaa.Session.TIMEOUT_WAIT_FOREVER, True)
session.deleteJobTemplate(job)
return