def create_tasks():
return [
task('h2_osc.py@8:2h'),
task('n2_osc.py@40:15h'),
task('na2_md.py@8:2h'),
task('na2_osc.py@8:40h')
]
def create_tasks():
return [
task('dipole.py@4:1h'),
task('pwdipole.py@4:5m'),
task('plot.py', deps='dipole.py,pwdipole.py'),
task('check.py', deps='dipole.py,pwdipole.py')
]
def create_tasks():
return [
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')
]
def create_tasks():
return [
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 create_tasks():
return [
task('PES_CO.py@8:1h'),
task('PES_H2O.py@8:1h'),
task('PES_NH3.py@8:55m'),
task('PES_plot.py@1:5m', deps='PES_CO.py,PES_H2O.py,PES_NH3.py')
]
def create_tasks():
return [task('run.py+16@16:10h'),
task('run.py+8@8:12h'),
task('run.py+4@4:5h'),
task('run.py+1@1:1h'),
task('analyse.py@1:10m',
deps=['run.py+16', 'run.py+8', 'run.py+4', 'run.py+1'])]
def create_tasks():
return [
task('bulk.py@4:6m'),
task('surface.py@4:6m'),
task('sigma.py', deps='bulk.py,surface.py'),
task('fig2.py', deps='sigma.py')
]
def create_tasks():
return [
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')
]
def create_tasks():
jobs = []
if compiled_with_libvdwxc():
jobs.append(task('libvdwxc-example.py'))
if libvdwxc_has_pfft():
jobs.append(task('libvdwxc-pfft-example.py', cores=8))
return jobs
def create_tasks():
return [
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')
]
def create_tasks():
return [
task('si.groundstate.py'),
task('si.range_rpa.py@8:30m', deps='si.groundstate.py'),
task('si.compare.py', deps='si.range_rpa.py'),
task('plot_ec.py', deps='si.range_rpa.py')
]
def create_tasks():
return [
task('H2Al110.py'),
task('dscf_CO.py'),
task('revtpss_tpss_scf.py'),
task('ltt.py'),
task('pblacs_oblong.py@64:5m')
]
def create_tasks():
from myqueue.task import task
return [
task('setups.py'),
task('run.py@8:25m', deps='setups.py'),
task('dks.py@8:25m', deps='setups.py'),
task('h2o_xas_box1.py@8:25m', deps='setups.py'),
task('submit.agts.py', deps='run.py,dks.py,h2o_xas_box1.py')
]
def create_tasks():
from myqueue.task import task
tasks = [task('agts.py'), task('run_tests_emt.py', deps='agts.py')]
deps = ['run_tests_emt.py']
for name in all_optimizers:
tasks.append(task('run_tests.py+{}@8:1d'.format(name), deps='agts.py'))
deps.append('run_tests.py+{}'.format(name))
tasks.append(task('analyze.py', deps=deps))
return tasks
def create_tasks():
nbrun = 'gpaw.utilities.nbrun'
t1 = task(nbrun, args=['batteries1.master.ipynb'], tmax='1h')
t2 = task(nbrun, args=['batteries2.master.ipynb'], tmax='3h')
t3 = task(nbrun,
args=['batteries3.master.ipynb'],
tmax='1h',
cores=8,
deps=[t1, t2])
return [t1, t2, t3]
def create_tasks():
nbrun = 'gpaw.utilities.nbrun'
return [
task(nbrun, args=['pv1.master.ipynb'], tmax='13h'),
task(nbrun,
args=['pv2.master.ipynb'],
tmax='13h',
cores=8,
deps=nbrun + '+pv1.master.ipynb'),
task(nbrun,
args=['pv3.master.ipynb'],
tmax='13h',
deps=nbrun + '+pv2.master.ipynb')
]
def create_tasks():
return [
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')]
def create_tasks():
nbrun = 'gpaw.utilities.nbrun'
return [
task('check_convergence.py', tmax='5h', cores=8),
task(nbrun, args=['convergence.ipynb'], deps='check_convergence.py'),
task(nbrun, args=['n2_on_metal.master.ipynb'], tmax='6h'),
task(nbrun,
args=['neb.master.ipynb'],
tmax='3h',
cores=8,
deps=nbrun + '+n2_on_metal.master.ipynb'),
task(nbrun,
args=['vibrations.master.ipynb'],
tmax='9h',
cores=8,
deps=nbrun + '+neb.master.ipynb')
]
def create_tasks():
from myqueue.task import task
return [
task('dos.agts.py',
deps=[
'../iron/PBE.py', '../wavefunctions/CO.py',
'../wannier/si.py', '../aluminium/Al_fcc.py'
])
]
def create_tasks():
return [
task('gs_N2.py@8:30m'),
task('frequency.py@1:3h', deps='gs_N2.py'),
task('con_freq.py@2:16h', deps='gs_N2.py'),
task('rpa_N2.py@32:20h', deps='gs_N2.py'),
task('plot_w.py', deps='frequency.py,con_freq.py'),
task('plot_con_freq.py', deps='con_freq.py'),
task('extrapolate.py', deps='rpa_N2.py'),
task(
'rm+N.gpw_N2.gpw', # clean up
deps='frequency.py,con_freq.py,rpa_N2.py')
]
def create_tasks():
return [
task('gs_BaTiO3.py@8:30m'),
task('polarization_BaTiO3.py@8:1h', deps='gs_BaTiO3.py'),
task('born_BaTiO3.py@8:10h', deps='gs_BaTiO3.py'),
task('get_borncharges.py', deps='born_BaTiO3.py'),
task('gs_Sn.py@8:30m'),
task('Sn_parallel_transport.py@8:5h', deps='gs_Sn.py'),
task('plot_phase.py', deps='Sn_parallel_transport.py')
]
def create_tasks():
return [
task('gs_MoS2.py@16:25m'),
task('gs_WSe2.py@16:25m'),
task('bb_MoS2.py@16:20h', deps='gs_MoS2.py'),
task('bb_WSe2.py@16:20h', deps='gs_WSe2.py'),
task('interpolate_bb.py', deps='bb_MoS2.py,bb_WSe2.py'),
task('interlayer.py', deps='interpolate_bb.py')]
def create_tasks():
return [
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')
]
def create_tasks():
return [
task('ruslab.py@8:10h'),
task('ruslab.py+H@8:10h'),
task('ruslab.py+N@8:10h'),
task('ruslab.py+O@16:15h'),
task('molecules.py@8:20m'),
task('results.py',
deps=['ruslab.py', 'ruslab.py+H', 'ruslab.py+N',
'ruslab.py+O', 'molecules.py'])]
def create_tasks():
return [task('benzene-dimer-T-shaped.py@48:20h')]
def create_tasks():
nbrun = 'gpaw.utilities.nbrun'
return [
task(nbrun, args=['magnetism1.master.ipynb'], tmax='1h'),
task(nbrun, args=['magnetism2.master.ipynb'], tmax='2h')
]
def create_tasks():
return [
task('molecules.py@1:1h'),
task('check.py', deps='molecules.py')]
def create_tasks():
return [task('dscf.py@8:13h')]
def create_tasks():
return [task('bandstructure.py@1:5m')]
def create_tasks():
return [task('h2_gs.py'),
task('h2_diss.py@8:10m', deps='h2_gs.py'),
task('graphene_h_gs.py@8:10m'),
task('graphene_h_prop.py@32:2h', deps='graphene_h_gs.py')]