Comments (4)
The problem here is that listfamilies
can be filtered by element, and predefined basis families also are defined for a subset of elements, so they also should be filtered somehow
from aiida-crystal-dft.
Do you mean, we must know in advance, which elements exactly are supported?
from aiida-crystal-dft.
@ansobolev or anything else?
from aiida-crystal-dft.
Now broken:
root@aiida-cloud-rev-3:~# verdi data crystal_dft listfamilies
/usr/local/lib/python3.7/dist-packages/aiida/orm/groups.py:42: UserWarning: could not load entry point `crystal_dft.basis_family`, falling back onto `Group` base class.
warnings.warn(message) # pylint: disable=no-member
Traceback (most recent call last):
File "/usr/local/bin/verdi", line 10, in <module>
sys.exit(verdi())
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 829, in __call__
return self.main(*args, **kwargs)
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 782, in main
rv = self.invoke(ctx)
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 1259, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 1066, in invoke
return ctx.invoke(self.callback, **ctx.params)
File "/usr/local/lib/python3.7/dist-packages/click/core.py", line 610, in invoke
return callback(*args, **kwargs)
File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/cli/basis.py", line 64, in listfamilies
bases, groups = basis_family_cls.get_families(filter_elements=element)
File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/data/basis_family.py", line 247, in get_families
predefined_bases = [b for b in predefined_bases if
File "/usr/local/lib/python3.7/dist-packages/aiida_crystal_dft/data/basis_family.py", line 249, in <listcomp>
for n in BASIS_FAMILY_KWDS[b.name]})]
KeyError: 'TZVP_REV2'
from aiida-crystal-dft.
Related Issues (20)
- Double call `super(PropertiesParser, self).__init__(calc_node)`
- io/pycrystal/out.py -> get_parameters: TypeError: bad operand type for abs(): 'NoneType'
- SPECIAL_K still misses some cases HOT 3
- Fort.25 parser bands problem HOT 1
- Spelling: optimise should be optimize everywhere
- D12 schema section fock_mixing should be merged with numerical
- D12 schema geometry: sometimes EXTERNAL is unsuitable HOT 1
- Templates are not rewritten in ~/.aiida/mpds_aiida upon repository update during re-install HOT 1
- Add *get_geometry* from MPDS workflows to the *outline* HOT 1
- Phonon template problem HOT 3
- MPDS-AiiDA workflow has internal check inconsistency
- Verdi daemon workers may consume all the RAM easily
- guess_spinlock: NotImplementedError: Structure does not contain transition elements HOT 1
- AiiDA apparently confuses *p*- and *sp*-orbitals in our basis set implementation
- Cosmetic improvement of the exponential notation HOT 2
- development status now parsed from `setup.json` HOT 1
- Additional workflow step to check a non-magnetic state energy HOT 3
- Non-informative errors if yascheduler fails HOT 5
- Failing *recursive_update* due to the details in the template HOT 2
- AiiDA's UNKNOWN_ERROR HOT 2
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