You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The create_directional_kpoints method crashes when calling pymathen for molecules.
The relevant traceback:
pymat = structure.get_pymatgen_structure()
File "/home/bastonero/.conda/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/data/structure.py", line 1292, in get_pymatgen_structure
return self._get_object_pymatgen_structure(**kwargs)
File "/home/bastonero/.conda/envs/aiida/lib/python3.8/site-packages/aiida/orm/nodes/data/structure.py", line 1838, in _get_object_pymatgen_structure
raise ValueError('Periodic boundary conditions must apply in all three dimensions of real space')
ValueError: Periodic boundary conditions must apply in all three dimensions of real space
Per se this is not an issue as with molecules one is supposed to use only 1 kpoints. A possibility is to simply block the use of the kpoints_parallel_distance from the inputs for non periodic structures.
An other question is how to treat 1D and 2D materials. From the error, it seems pymatgen will complain. Since the projection onto crystal lattice is a very cheap operation, the call to pymatgen structure can be dropped and a custom solution implemented.
The text was updated successfully, but these errors were encountered:
bastonero
changed the title
Generation of k-point meshes crash for non-periodic systems
Generation of k-point meshes crashes for non-periodic systems
Aug 22, 2023
This is actually a problem related to this PR aiidateam/aiida-core#6281 (comment)
The solution will then simply to update the dependencies of aiida-core to the future version where this PR is merged.
The
create_directional_kpoints
method crashes when calling pymathen for molecules.The relevant traceback:
Per se this is not an issue as with molecules one is supposed to use only 1 kpoints. A possibility is to simply block the use of the
kpoints_parallel_distance
from the inputs for non periodic structures.An other question is how to treat 1D and 2D materials. From the error, it seems pymatgen will complain. Since the projection onto crystal lattice is a very cheap operation, the call to pymatgen structure can be dropped and a custom solution implemented.
The text was updated successfully, but these errors were encountered: