import job_control
#import data_processing as dp
import os
import json
import pxssh
import pexpect
import submission_tools
#An example to submit to the Taub campus cluster.
#Change these
directory="this/is/the/remote/directory/" #the trailing slash is important!
username="******"
host = 'taub.campuscluster.illinois.edu'
job_record=job_control.default_job_record("si.cif")
job_record['dft']['kmesh'] = [4,4,4]
job_record['dft']['functional']['hybrid'] = 0
job_record['dft']['tolinteg'] = [6,6,6,6,12]
job_record['dft']['maxcycle'] = 100
job_record['dft']['fmixing'] = 90
job_record['dft']['broyden'] = [0.1,60,10]
#job_record['control']['force_retry'] = True
job_record['total_spin'] = 0
idbase = "si_ag_"
#An example of varying basis parameters
job_list=[]
count=1
for alpha in [0.1]:
job_record['dft']['basis']=[alpha,3,3]
element_list.append(
runcrystal.RunProperties(submitter=taub.LocalTaubPropertiesSubmitter(
nn=1, np=1, time="0:05:00", queue="secondary")))
#element_list.append(runcrystal.RunProperties())
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(
runqwalk.QWalkVarianceOptimize(submitter=taub.LocalTaubQwalkSubmitter(
nn=1, time="0:05:00", queue="secondary")))
element_list.append(
runqwalk.QWalkRunDMC(submitter=taub.LocalTaubBundleQwalkSubmitter(
nn=2, time="0:30:00", queue="secondary")))
qchecker = taub.LocalTaubSubmitter()
# Specific defaults for this material.
default_job = jc.default_job_record("si.cif")
idbase = "si_ag_"
# A demonstration of varying basis parameters.
count = 1
results = []
for a in [0.2, 0.3, 0.4]:
name = idbase + str(count)
job_record = copy.deepcopy(default_job)
job_record['dft']['basis'] = [a, 3, 3]
job_record['control']['id'] = name
results.append(jc.execute(job_record, element_list))
count += 1
# Save the data, either in JSON:
json.dump(results, open("data.json", 'w'))
nn=1,np=8,time="300:00:00",queue="batch")))
element_list.append(runcrystal.RunProperties(
submitter=veritas.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="2:00:00",queue="batch")))
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(runqwalk.QWalkVarianceOptimize(
submitter=veritas.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="2:00:00",queue="batch")))
element_list.append(runqwalk.QWalkEnergyOptimize(
submitter=veritas.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="300:00:00",queue="batch")))
element_list.append(runqwalk.QWalkRunDMC(
submitter=veritas.LocalVeritasBundleQwalkSubmitter(
nn=1,np=8,time="300:00:00",queue="batch")))
default_job=jc.default_job_record("MnO.cif")
default_job['supercell'] = [[2,0,0],[0,2,0],[0,0,2]]
default_job['total_spin'] = 0
default_job['dft']['kmesh'] = [2,2,2]
default_job['dft']['functional']['hybrid'] = 0
default_job['dft']['tolinteg'] = [6,6,6,6,12]
default_job['dft']['basis']=[0.2,2,2]
default_job['dft']['maxcycle'] = 100
default_job['dft']['fmixing'] = 80
default_job['dft']['edifftol'] = 6
default_job['dft']['broyden'] = [0.1,60,20]
default_job['dft']['initial_spin'] = [1,1,1,-1,1,-1,-1,-1,0,0,0,0,0,0,0,0]
default_job['dft']['intial_charges'] = {"Mn":2,"O":-2}
default_job['dft']['resume_mode'] = "stubborn"
default_job['qmc']['variance_optimize']['reltol']=0.1
default_job['qmc']['variance_optimize']['abstol']=10
nn=1,time="0:05:00",queue="test")))
element_list.append(runcrystal.RunProperties(
submitter=taub.LocalTaubPropertiesSubmitter(
nn=1,np=1,time="0:05:00",queue="test")))
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(runqwalk.QWalkVarianceOptimize(
submitter=taub.LocalTaubQwalkSubmitter(
nn=1,time="0:05:00",queue="test")))
#element_list.append(runqwalk.QWalkEnergyOptimize(
# submitter=taub.LocalTaubQwalkSubmitter(
# nn=1time="0:10:00",queue="test")))
element_list.append(runqwalk.QWalkRunDMC(
submitter=taub.LocalTaubBundleQwalkSubmitter(
nn=2,time="0:10:00",queue="secondary")))
default_job=jc.default_job_record("si.cif")
default_job['dft']['kmesh'] = [2,2,2]
default_job['dft']['functional']['hybrid'] = 0
default_job['dft']['tolinteg'] = [6,6,6,6,12]
default_job['dft']['basis']=[0.2,2,2]
default_job['dft']['maxcycle'] = 100
default_job['dft']['fmixing'] = 80
default_job['dft']['edifftol'] = 6
default_job['dft']['broyden'] = [0.1,60,20]
default_job['qmc']['variance_optimize']['reltol']=0.1
default_job['qmc']['variance_optimize']['abstol']=10
default_job['qmc']['dmc']['save_trace'] = False
default_job['qmc']['dmc']['nblock']=5
default_job['qmc']['dmc']['target_error']=0.1
default_job['total_spin'] = 0
idbase = "test_si_"
nn=1,np=8,time="0:20:00",queue="batch")))
element_list.append(runcrystal.RunProperties(
submitter=veritas.LocalVeritasPropertiesSubmitter(
nn=1,np=1,time="1:00:00",queue="batch")))
element_list.append(runqwalk.Crystal2QWalk())
element_list.append(runqwalk.QWalkVarianceOptimize(
submitter=veritas.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="0:10:00",queue="batch")))
element_list.append(runqwalk.QWalkEnergyOptimize(
submitter=veritas.LocalVeritasQwalkSubmitter(
nn=1,np=8,time="0:10:00",queue="batch")))
element_list.append(runqwalk.QWalkRunDMC(
submitter=veritas.LocalVeritasBundleQwalkSubmitter(
nn=1,np=8,time="0:10:00",queue="batch")))
default_job=jc.default_job_record("GaAs.cif")
default_job['dft']['kmesh'] = [2,2,2]
default_job['dft']['functional']['hybrid'] = 0
default_job['dft']['tolinteg'] = [6,6,6,6,12]
default_job['dft']['basis']=[0.2,2,2]
default_job['dft']['maxcycle'] = 100
default_job['dft']['fmixing'] = 80
default_job['dft']['edifftol'] = 6
default_job['dft']['broyden'] = [0.1,60,20]
default_job['qmc']['variance_optimize']['reltol']=0.1
default_job['qmc']['variance_optimize']['abstol']=10
default_job['qmc']['dmc']['save_trace'] = False
default_job['qmc']['dmc']['nblock']=5
default_job['qmc']['dmc']['target_error']=0.1
default_job['total_spin'] = 0
