`jarvis.tasks.nexus.qmc`¶

Module for running QMCPack.

Module Contents¶

get_energy_nexus([atoms, poscar_path, length, ecut, ...])

Get energy from Nexus+qmcpack.

jarvis.tasks.nexus.qmc.get_energy_nexus(atoms=None, poscar_path=None, length=10, ecut=40, temp_filename='POSCAR-temp.vasp', qe_presub='module load qe/7.0.pw2qmcpack', qmcpack_presub='module load qmcpack/3.14.0', nodes=2, cores=16, threads=1, app='pw.x', net_spin=0, path='scf', machine='dobby', pseudo_path='/rk2/knc6/QMC/pseudopotentials', results_path='/users/knc6/Software/jarvis/usnistgov/jarvis/results', runs_path='/users/knc6/Software/jarvis/usnistgov/jarvis/runs')¶: Get energy from Nexus+qmcpack.