Dear Alex,
I find the follwowing error message while using the ‘amset deform read’, could you please take a look at it, what has gone wrong…
Following is the complete output of error, even without --bands 71:74, I get the same message. The first-sample is the undeformed and rest are deformed POSCARs.
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amset deform read -s N --bands 71:74 -z prefer sample-0{00…12}
/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/numba/core/decorators.py:262: NumbaDeprecationWarning: numba.generated_jit is deprecated. Please see the documentation at: Deprecation Notices — Numba 0+untagged.4124.gd4460fe.dirty documentation for more information and advice on a suitable replacement.
warnings.warn(msg, NumbaDeprecationWarning)
Reading bulk (undeformed) calculation
Reading deformation calculation in sample-001
Reading deformation calculation in sample-002
Reading deformation calculation in sample-003
Reading deformation calculation in sample-004
Reading deformation calculation in sample-005
Reading deformation calculation in sample-006
Reading deformation calculation in sample-007
Reading deformation calculation in sample-008
Reading deformation calculation in sample-009
Reading deformation calculation in sample-010
Reading deformation calculation in sample-011
Reading deformation calculation in sample-012
Traceback (most recent call last):
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/bin/amset”, line 33, in
sys.exit(load_entry_point(‘amset’, ‘console_scripts’, ‘amset’)())
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 1128, in call
return self.main(*args, **kwargs)
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 1053, in main
rv = self.invoke(ctx)
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 1659, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 1659, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 1395, in invoke
return ctx.invoke(self.callback, **ctx.params)
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/click/core.py”, line 754, in invoke
return __callback(*args, **kwargs)
File “/cfs/klemming/projects/snic/theophys/x_njena/apps/amset/amset/tools/deformation.py”, line 188, in read
strain_mapping = get_strain_mapping(bulk_structure, deformation_calculations)
File “/cfs/klemming/projects/snic/theophys/x_njena/apps/amset/amset/deformation/potentials.py”, line 57, in get_strain_mapping
strain_mapping[strain] = calc
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/pymatgen/core/tensors.py”, line 1008, in setitem
index = self._get_item_index(key)
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/pymatgen/core/tensors.py”, line 1045, in _get_item_index
raise ValueError(“Tensor key collision.”)
ValueError: Tensor key collision.