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Commit 0f99b0ad authored by Alvin Noe Ladines's avatar Alvin Noe Ladines Committed by Nathan Daelman
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Extend basis sets in Gaussian to cover defaults and those taken over from checkpoints.

parent 5b6e112f
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1 merge request!1872Fix gaussian
Subproject commit 3b16b4b103d8f38c4348c8ceba8f6db55b8997a1
Subproject commit e7d1ffe0615d5eb68955705cbed5809b9dca71d1
......@@ -593,11 +593,11 @@ class DFTMethod(ElectronicMethod):
for em in repr_method.electrons_representation or []:
if em.scope:
if 'wavefunction' in em.scope:
name = em.type
em_type = em.type
# Provide a mapping in case `em.type` and `basis_set_type` diverge
if 'APW' in name:
if 'APW' in em_type:
name = '(L)APW+lo'
elif name in ('atom-centered orbitals', 'support functions'):
elif em_type in ('atom-centered orbitals', 'support functions'):
full_stop = False
type_options = (
'gaussians',
......@@ -615,8 +615,10 @@ class DFTMethod(ElectronicMethod):
break
if full_stop:
break
elif name == 'gaussians + plane waves':
elif em_type == 'gaussians + plane waves':
name = 'plane waves'
else:
name = em_type
break
if name:
key = name.replace('_', '').replace('-', '').replace(' ', '').lower()
......
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