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Udjusted the documentation regarding the creating of a pseudo family. #173

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Oct 29, 2024
Merged

Udjusted the documentation regarding the creating of a pseudo family. #173

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Udjusted the documentation regarding the creating of a pseudo family,…
Minotakm Oct 28, 2024
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Update docs/source/design.rst
Minotakm Oct 28, 2024
dc47078
Udjusted the example to the feedback
Minotakm Oct 28, 2024
39b6461
Merge branch 'main' into main
sphuber Oct 29, 2024
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8 changes: 4 additions & 4 deletions docs/source/design.rst
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Expand Up @@ -71,17 +71,17 @@ A pseudopotential family can be constructed manually, by first constructing the
from aiida import plugins

UpfData = plugins.DataFactory('pseudo.upf')
PseudoPotentialFamily = plugins.GroupFactory('pseudo')
PseudoPotentialFamily = plugins.GroupFactory(entry_point_name='pseudo.family')
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pseudos = []

for filepath in ['Ga.upf', 'As.upf']:
with open(filepath, 'rb') as stream:
pseudo = UpfData(stream)
pseudos.append(pseudo)
pseudo = UpfData(file=stream)
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pseudos.append(pseudo.store())

family = PseudoPotentialFamily(label='pseudos/upf').store()
family.append(pseudos)
family.add_nodes(pseudos)

Note that as with any :py:class:`~aiida.orm.Group`, it has to be stored before nodes can be added.
If you have a folder on disk that contains various pseudopotentials for different elements, there is an even easier way to create the family automatically:
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