Myqueue 2

parent 272a5dc1
# Creates: systems.db
def workflow():
from myqueue.job import Job
return [Job('agts.py'),
Job('run_tests_emt.py', deps='agts.py'),
Job('run_tests.py+1@8x1d', deps='agts.py'),
Job('run_tests.py+2@8x1d', deps='agts.py'),
Job('analyze.py',
deps=['run_tests_emt.py', 'run_tests.py+1', 'run_tests.py+2'])]
def create_tasks():
from myqueue.task import task
return [task('agts.py'),
task('run_tests_emt.py', deps='agts.py'),
task('run_tests.py+1@8:1d', deps='agts.py'),
task('run_tests.py+2@8:1d', deps='agts.py'),
task('analyze.py',
deps=['run_tests_emt.py',
'run_tests.py+1', 'run_tests.py+2'])]
if __name__ == '__main__':
......
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('calculate.py@8x1h'),
Job('plot_geom.py', deps=['calculate.py']),
Job('plot.py', deps=['calculate.py'])]
task('calculate.py@8:1h'),
task('plot_geom.py', deps='calculate.py'),
task('plot.py', deps='calculate.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('calculate.py@8x1h'),
Job('postprocess.py@8x10s', deps=['calculate.py']),
Job('plot.py', deps=['postprocess.py'])]
task('calculate.py@8:1h'),
task('postprocess.py@8:10s', deps='calculate.py'),
task('plot.py', deps='postprocess.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('calculate.py@1x1h'),
Job('plot.py', deps=['calculate.py'])]
task('calculate.py@1:1h'),
task('plot.py', deps='calculate.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('calculate.py@1x1h'),
Job('plot.py', deps=['calculate.py'])]
task('calculate.py@1:1h'),
task('plot.py', deps='calculate.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('plot_permittivity.py')]
task('plot_permittivity.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('basisgeneration.py@1x10m'),
Job('lcao_h2o.py@1x10m'),
Job('lcao_opt.py@1x10m')]
task('basisgeneration.py@1:10m'),
task('lcao_h2o.py@1:10m'),
task('lcao_opt.py@1:10m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('top.py@8x15m'),
Job('pdos.py', deps=['top.py']),
Job('lcaodos_gs.py@8x15m'),
Job('lcaodos_plt.py', deps=['lcaodos_gs.py'])]
task('top.py@8:15m'),
task('pdos.py', deps='top.py'),
task('lcaodos_gs.py@8:15m'),
task('lcaodos_plt.py', deps='lcaodos_gs.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('timepropagation_calculate.py@8x1h'),
Job('timepropagation_continue.py@8x1h',
deps=['timepropagation_calculate.py']),
Job('timepropagation_postprocess.py@8x5m',
deps=['timepropagation_continue.py']),
Job('timepropagation_plot.py@1x5m',
deps=['timepropagation_postprocess.py']),
Job('casida_calculate.py@8x1h'),
Job('casida_postprocess.py@8x5m', deps=['casida_calculate.py']),
Job('casida_plot.py@1x5m', deps=['casida_postprocess.py'])]
task('timepropagation_calculate.py@8:1h'),
task('timepropagation_continue.py@8:1h',
deps='timepropagation_calculate.py'),
task('timepropagation_postprocess.py@8:5m',
deps='timepropagation_continue.py'),
task('timepropagation_plot.py@1:5m',
deps='timepropagation_postprocess.py'),
task('casida_calculate.py@8:1h'),
task('casida_postprocess.py@8:5m', deps='casida_calculate.py'),
task('casida_plot.py@1:5m', deps='casida_postprocess.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('lcaotddft_basis.py@1x10m'),
Job('lcaotddft_ag55.py@48x2h', deps=['lcaotddft_basis.py']),
Job('lcaotddft_fig1.py', deps=['lcaotddft_ag55.py']),
Job('lcaotddft.py@4x40m')]
task('lcaotddft_basis.py@1:10m'),
task('lcaotddft_ag55.py@48:2h', deps='lcaotddft_basis.py'),
task('lcaotddft_fig1.py', deps='lcaotddft_ag55.py'),
task('lcaotddft.py@4:40m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('gs.py@8x10m'),
Job('td.py@8x30m', deps=['gs.py']),
Job('tdc.py@8x30m', deps=['td.py']),
Job('td_replay.py@8x30m', deps=['tdc.py']),
Job('spectrum.py@1x2m', deps=['tdc.py']),
Job('td_fdm_replay.py@1x5m', deps=['tdc.py']),
Job('ksd_init.py@1x5m', deps=['gs.py']),
Job('fdm_ind.py@1x2m', deps=['td_fdm_replay.py']),
Job('spec_plot.py@1x2m', deps=['spectrum.py']),
Job('tcm_plot.py@1x2m',
deps=['ksd_init.py', 'td_fdm_replay.py', 'spectrum.py']),
Job('ind_plot.py@1x2m', deps=['fdm_ind.py'])]
task('gs.py@8:10m'),
task('td.py@8:30m', deps='gs.py'),
task('tdc.py@8:30m', deps='td.py'),
task('td_replay.py@8:30m', deps='tdc.py'),
task('spectrum.py@1:2m', deps='tdc.py'),
task('td_fdm_replay.py@1:5m', deps='tdc.py'),
task('ksd_init.py@1:5m', deps='gs.py'),
task('fdm_ind.py@1:2m', deps='td_fdm_replay.py'),
task('spec_plot.py@1:2m', deps='spectrum.py'),
task('tcm_plot.py@1:2m',
deps='ksd_init.py,td_fdm_replay.py,spectrum.py'),
task('ind_plot.py@1:2m', deps='fdm_ind.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('Be_gs_8bands.py@2x20m'),
Job('Be_8bands_lrtddft.py@2x20m', deps=['Be_gs_8bands.py']),
Job('Be_8bands_lrtddft_dE.py@2x20m', deps=['Be_gs_8bands.py']),
Job('Na2_relax_excited.py@4x8h')]
task('Be_gs_8bands.py@2:20m'),
task('Be_8bands_lrtddft.py@2:20m', deps='Be_gs_8bands.py'),
task('Be_8bands_lrtddft_dE.py@2:20m', deps='Be_gs_8bands.py'),
task('Na2_relax_excited.py@4:8h')]
from myqueue.job import Job
from myqueue.task import task
from gpaw.utilities import compiled_with_libvdwxc
from gpaw.xc.libvdwxc import libvdwxc_has_pfft
def workflow():
def create_tasks():
jobs = []
if compiled_with_libvdwxc():
jobs.apend(Job('libvdwxc-example.py'))
jobs.apend(task('libvdwxc-example.py'))
if libvdwxc_has_pfft():
jobs.append(Job('libvdwxc-pfft-example.py', cores=8))
jobs.append(task('libvdwxc-pfft-example.py', cores=8))
return jobs
def workflow():
from myqueue.job import Job
def create_tasks():
from myqueue.task import task
return [
Job('dos.agts.py',
deps=['../iron/PBE.py', '../wavefunctions/CO.py',
'../wannier/si.py', '../aluminium/Al_fcc.py'])]
task('dos.agts.py',
deps=['../iron/PBE.py', '../wavefunctions/CO.py',
'../wannier/si.py', '../aluminium/Al_fcc.py'])]
if __name__ == '__main__':
......
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('Na2TDDFT.py@2x1h'),
Job('part2.py', deps=['Na2TDDFT.py']),
Job('ground_state.py@8x15s'),
Job('spectrum.py', deps=['ground_state.py'])]
task('Na2TDDFT.py@2:1h'),
task('part2.py', deps='Na2TDDFT.py'),
task('ground_state.py@8:15s'),
task('spectrum.py', deps='ground_state.py')]
def workflow():
from myqueue.job import Job
def create_tasks():
from myqueue.task import task
return [
Job('HAl100.py'),
Job('stm.agts.py', deps=['HAl100.py'])]
task('HAl100.py'),
task('stm.agts.py', deps='HAl100.py')]
if __name__ == '__main__':
......
from myqueue.job import Job
def workflow():
def create_tasks():
from myqueue.task import task
return [
Job('h2o.py', folder='water'),
Job('CO.py@8x15m', folder='wavefunctions'),
Job('Al_fcc.py@2x15m', folder='aluminium'),
Job('Al_bcc.py@2x15m', folder='aluminium'),
Job('Al_fcc_vs_bcc.py@2x15s', folder='aluminium'),
Job('Al_fcc_modified.py@2x15s', folder='aluminium'),
Job('initial.py@2x15m', folder='diffusion'),
Job('solution.py@2x15m', folder='diffusion'),
Job('densitydiff.py', folder='diffusion', deps=['solution.py']),
Job('si.py@8x15m', folder='wannier'),
Job('wannier-si.py', folder='wannier', deps=['si.py']),
Job('benzene.py@8x15m', folder='wannier'),
Job('wannier-benzene.py', folder='wannier', deps=['benzene.py']),
Job('ag.py', folder='band_structure'),
Job('h2o.py@8x15m', folder='vibrations'),
Job('H2O_vib.py@8x15m', folder='vibrations', deps=['h2o.py']),
Job('H2O_vib_2.py@4x15m', folder='vibrations', deps=['H2O_vib.py']),
Job('ferro.py@4x15m', folder='iron'),
Job('anti.py@4x15m', folder='iron'),
Job('non.py@2x15m', folder='iron'),
Job('PBE.py', folder='iron', deps=['ferro.py', 'anti.py', 'non.py']),
Job('test.py', folder='eels', deps=['../band_structure/ag.py']),
Job('test.py', folder='gw'),
Job('si.pbe.py', folder='rpa'),
Job('si_pbe_exx.py@4x15m', folder='rpa', deps=['si.pbe.py']),
Job('si.rpa_init_pbe.py', folder='rpa'),
Job('si.rpa.py@4x15m', folder='rpa', deps=['si.rpa_init_pbe.py']),
Job('con_pw.py', folder='stress'),
Job('stress.py', folder='stress'),
Job('pt_h2_tb_transport.py', folder='transport'),
Job('pt_h2_lcao_manual.py', folder='transport'),
Job('pt_h2_lcao_transport.py', folder='transport',
deps=['pt_h2_lcao_manual.py'])]
task('h2o.py', folder='water'),
task('CO.py@8:15m', folder='wavefunctions'),
task('Al_fcc.py@2:15m', folder='aluminium'),
task('Al_bcc.py@2:15m', folder='aluminium'),
task('Al_fcc_vs_bcc.py@2:15s', folder='aluminium'),
task('Al_fcc_modified.py@2:15s', folder='aluminium'),
task('initial.py@2:15m', folder='diffusion'),
task('solution.py@2:15m', folder='diffusion'),
task('densitydiff.py', folder='diffusion', deps='solution.py'),
task('si.py@8:15m', folder='wannier'),
task('wannier-si.py', folder='wannier', deps='si.py'),
task('benzene.py@8:15m', folder='wannier'),
task('wannier-benzene.py', folder='wannier', deps='benzene.py'),
task('ag.py', folder='band_structure'),
task('h2o.py@8:15m', folder='vibrations'),
task('H2O_vib.py@8:15m', folder='vibrations', deps='h2o.py'),
task('H2O_vib_2.py@4:15m', folder='vibrations', deps='H2O_vib.py'),
task('ferro.py@4:15m', folder='iron'),
task('anti.py@4:15m', folder='iron'),
task('non.py@2:15m', folder='iron'),
task('PBE.py', folder='iron', deps='ferro.py,anti.py,non.py'),
task('test.py', folder='eels', deps='../band_structure/ag.py'),
task('test.py', folder='gw'),
task('si.pbe.py', folder='rpa'),
task('si_pbe_exx.py@4:15m', folder='rpa', deps='si.pbe.py'),
task('si.rpa_init_pbe.py', folder='rpa'),
task('si.rpa.py@4:15m', folder='rpa', deps='si.rpa_init_pbe.py'),
task('con_pw.py', folder='stress'),
task('stress.py', folder='stress'),
task('pt_h2_tb_transport.py', folder='transport'),
task('pt_h2_lcao_manual.py', folder='transport'),
task('pt_h2_lcao_transport.py', folder='transport',
deps='pt_h2_lcao_manual.py')]
def workflow():
from myqueue.job import Job
def create_tasks():
from myqueue.task import task
return [
Job('surface.agts.py'),
Job('work_function.py', deps=['surface.agts.py'])]
task('surface.agts.py'),
task('work_function.py', deps='surface.agts.py')]
if __name__ == '__main__':
......
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('atomize.py@1x30m'),
Job('relax.py@1x30m', deps=['atomize.py'])]
task('atomize.py@1:30m'),
task('relax.py@1:30m', deps='atomize.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('NaCl.py@1x30m')]
task('NaCl.py@1:30m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('h2o.py'),
Job('bader.py', deps=['h2o.py']),
Job('plot.py', deps=['bader.py'])]
task('h2o.py'),
task('bader.py', deps='h2o.py'),
task('plot.py', deps='bader.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('gllbsc_band_gap.py@1x30m')]
task('gllbsc_band_gap.py@1:30m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('bandstructure.py@1x5m')]
task('bandstructure.py@1:5m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('gs_Si.py@4x20m'),
Job('eps_Si.py@4x6h', deps=['gs_Si.py']),
Job('plot_Si.py@1x10m', deps=['eps_Si.py']),
Job('gs_MoS2.py@4x1h'),
Job('pol_MoS2.py@64x33h', deps=['gs_MoS2.py']),
Job('plot_MoS2.py@1x10m', deps=['pol_MoS2.py']),
Job('get_2d_eps.py@1x8h', deps=['gs_MoS2.py']),
Job('plot_2d_eps.py@1x10m', deps=['get_2d_eps.py']),
Job('alpha_MoS2.py@1x10m', deps=['gs_MoS2.py'])]
task('gs_Si.py@4:20m'),
task('eps_Si.py@4:6h', deps='gs_Si.py'),
task('plot_Si.py@1:10m', deps='eps_Si.py'),
task('gs_MoS2.py@4:1h'),
task('pol_MoS2.py@64:33h', deps='gs_MoS2.py'),
task('plot_MoS2.py@1:10m', deps='pol_MoS2.py'),
task('get_2d_eps.py@1:8h', deps='gs_MoS2.py'),
task('plot_2d_eps.py@1:10m', deps='get_2d_eps.py'),
task('alpha_MoS2.py@1:10m', deps='gs_MoS2.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('ethanol_in_water.py@4x10m'),
Job('check.py', deps=['ethanol_in_water.py'])]
task('ethanol_in_water.py@4:10m'),
task('check.py', deps='ethanol_in_water.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('plot_freq.py'),
Job('silicon_ABS_simpleversion.py'),
Job('plot_silicon_ABS_simple.py',
deps=['silicon_ABS_simpleversion.py']),
Job('silicon_ABS.py@16x1h'),
Job('plot_ABS.py', deps=['silicon_ABS.py']),
Job('aluminum_EELS.py@8x1h'),
Job('plot_aluminum_EELS_simple.py', deps=['aluminum_EELS.py']),
Job('graphite_EELS.py@8x1h'),
Job('plot_EELS.py', deps=['graphite_EELS.py']),
Job('tas2_dielectric_function.py@8x15m'),
Job('graphene_dielectric_function.py@8x15m')]
task('plot_freq.py'),
task('silicon_ABS_simpleversion.py'),
task('plot_silicon_ABS_simple.py',
deps='silicon_ABS_simpleversion.py'),
task('silicon_ABS.py@16:1h'),
task('plot_ABS.py', deps='silicon_ABS.py'),
task('aluminum_EELS.py@8:1h'),
task('plot_aluminum_EELS_simple.py', deps='aluminum_EELS.py'),
task('graphite_EELS.py@8:1h'),
task('plot_EELS.py', deps='graphite_EELS.py'),
task('tas2_dielectric_function.py@8:15m'),
task('graphene_dielectric_function.py@8:15m')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('dipole.py@4x1h'),
Job('pwdipole.py'),
Job('plot.py', deps=['dipole.py', 'pwdipole.py']),
Job('check.py', deps=['dipole.py', 'pwdipole.py'])]
task('dipole.py@4:1h'),
task('pwdipole.py'),
task('plot.py', deps='dipole.py,pwdipole.py'),
task('check.py', deps='dipole.py,pwdipole.py')]
def workflow():
def create_tasks():
# Most of these time out at the moment ...
return []
......
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('C_ecut_k_conv_GW.py@8x20h'),
Job('C_ecut_k_conv_plot_GW.py', deps=['C_ecut_k_conv_GW.py']),
Job('C_ecut_extrap.py', deps=['C_ecut_k_conv_GW.py']),
Job('C_frequency_conv.py@1x30m'),
Job('C_frequency_conv_plot.py', deps=['C_frequency_conv.py']),
Job('C_equal_test.py',
deps=['C_ecut_k_conv_GW.py', 'C_frequency_conv.py']),
Job('BN_GW0.py@1x1h'),
Job('BN_GW0_plot.py', deps=['BN_GW0.py']),
Job('MoS2_gs_GW.py@1x2h'),
Job('MoS2_GWG.py@8x20m', deps=['MoS2_gs_GW.py']),
Job('MoS2_bs_plot.py', deps=['MoS2_GWG.py']),
Job('check_gw.py', deps=['MoS2_GWG.py'])]
task('C_ecut_k_conv_GW.py@8:20h'),
task('C_ecut_k_conv_plot_GW.py', deps='C_ecut_k_conv_GW.py'),
task('C_ecut_extrap.py', deps='C_ecut_k_conv_GW.py'),
task('C_frequency_conv.py@1:30m'),
task('C_frequency_conv_plot.py', deps='C_frequency_conv.py'),
task('C_equal_test.py',
deps='C_ecut_k_conv_GW.py,C_frequency_conv.py'),
task('BN_GW0.py@1:1h'),
task('BN_GW0_plot.py', deps='BN_GW0.py'),
task('MoS2_gs_GW.py@1:2h'),
task('MoS2_GWG.py@8:20m', deps='MoS2_gs_GW.py'),
task('MoS2_bs_plot.py', deps='MoS2_GWG.py'),
task('check_gw.py', deps='MoS2_GWG.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('nio.py'),
Job('n.py'),
Job('check.py', deps=['n.py'])]
task('nio.py'),
task('n.py'),
task('check.py', deps='n.py')]
# Creates: h.png
def workflow():
from myqueue.job import Job
def create_tasks():
from myqueue.task import task
return [
Job('h.py'),
Job('h.agts.py', deps=['h.py'])]
task('h.py'),
task('h.agts.py', deps='h.py')]
if __name__ == '__main__':
......
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('bulk.py@4x6m'),
Job('surface.py@4x6m'),
Job('sigma.py', deps=['bulk.py', 'surface.py']),
Job('fig2.py', deps=['sigma.py'])]
task('bulk.py@4:6m'),
task('surface.py@4:6m'),
task('sigma.py', deps='bulk.py,surface.py'),
task('fig2.py', deps='sigma.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
return [Job('al.py@8x12h'),
Job('al_analysis.py', deps=['al.py'])]
def create_tasks():
return [task('al.py@8:12h'),
task('al_analysis.py', deps='al.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('mnsi.py'),
Job('plot2d.py', deps=['mnsi.py'])]
task('mnsi.py'),
task('plot2d.py', deps='mnsi.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():
return [
Job('diffusion1.py@4x10m'),
Job('neb.py@6x1h', deps=['diffusion1.py']),
Job('check.py', deps=['neb.py'])]
task('diffusion1.py@4:10m'),
task('neb.py@6:1h', deps='diffusion1.py'),
task('check.py', deps='neb.py')]
from myqueue.job import Job
from myqueue.task import task
def workflow():
def create_tasks():