Commit 40fe01f9 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

make sure domains / bandpar is valid in libvdwxc h2 test for all numbers of cores

parent 49563072
Pipeline #21307284 passed with stage
in 3 minutes and 25 seconds
......@@ -22,20 +22,20 @@ def calculate(**kwargs1):
system.get_potential_energy()
return calc
fdbandpar = world.size // 2
fddomainpar = min(2, world.size)
for mode in ['fd', 'pw', 'lcao']:
kwargs = {}
if mode == 'pw':
kwargs['mode'] = PW(150)
else:
kwargs['parallel'] = {'band': fdbandpar}
kwargs['parallel'] = {'domain': fddomainpar}
calc = calculate(**kwargs)
E1 = calc.get_potential_energy()
calc.write('dump.libvdwxc.gpw')
calc2 = GPAW('dump.libvdwxc.gpw', txt='restart.txt',
parallel={'band': fdbandpar})
parallel={'domain': fddomainpar})
system2 = calc.get_atoms()
# Verify same energy after restart
......
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