jarvis.tasks.qe.master_super

Run multiple jobs.

Module Contents

Functions

get_jid_data([jid, dataset])	Get info for a jid and dataset.
non_prime_kpoints([kpts])	Get non prime kpoints.
write_qejob([pyname, job_json])	Write template job.py with VaspJob.to_dict() job.json.

Attributes

my_data
qe_cmd
qe_cmd
run_dir
run_dir
jids
jids
submit_job
use_preconverged_kpoints
dat

jarvis.tasks.qe.master_super.my_data

jarvis.tasks.qe.master_super.get_jid_data(jid='JVASP-667', dataset='dft_2d')

Get info for a jid and dataset.

jarvis.tasks.qe.master_super.qe_cmd = 'mpirun -np 16 /home/kfg/codes/q-e-qe-6.5/bin/pw.x'

jarvis.tasks.qe.master_super.qe_cmd = '/home/kfg/codes/q-e-qe-6.5/bin/pw.x'

jarvis.tasks.qe.master_super.run_dir = '/wrk/knc6/Super'

jarvis.tasks.qe.master_super.run_dir = '/wrk/knc6/CDVAE_SUP'

jarvis.tasks.qe.master_super.non_prime_kpoints(kpts=[])

Get non prime kpoints.

jarvis.tasks.qe.master_super.write_qejob(pyname='job.py', job_json='')

Write template job.py with VaspJob.to_dict() job.json.

jarvis.tasks.qe.master_super.jids = ['JVASP-816', 'JVASP-19821']

jarvis.tasks.qe.master_super.jids = ['POSCAR-AlN2Sc.vasp', 'POSCAR-CrV6Pt.vasp', 'POSCAR-NbNiV6.vasp', 'POSCAR-RuNb.vasp']

jarvis.tasks.qe.master_super.submit_job = True

jarvis.tasks.qe.master_super.use_preconverged_kpoints = False

jarvis.tasks.qe.master_super.dat