Hi, using latest amset version, getting this error for different materials, any clue what’s wrong?
amset deform read sample-0{00…10}
/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
Spacegroup: Fd3̅m (227)
Found 10 strains:
- [ 0.003 0.000 0.000 0.000 0.000 0.000]
- [-0.003 0.000 0.000 0.000 0.000 0.000]
- [ 0.000 0.003 0.000 0.000 0.000 0.000]
- [ 0.000 -0.003 0.000 0.000 0.000 0.000]
- [ 0.000 0.000 0.003 0.000 0.000 0.000]
- [ 0.000 0.000 -0.003 0.000 0.000 0.000]
- [ 0.000 0.000 0.000 0.003 0.000 0.000]
- [ 0.000 0.000 0.000 -0.003 0.000 0.000]
- [ 0.000 0.000 0.000 0.000 0.003 0.000]
- [ 0.000 0.000 0.000 0.000 0.000 0.003]
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 197, in read
strain_mapping = get_symmetrized_strain_mapping(
File “/cfs/klemming/projects/snic/theophys/x_njena/apps/amset/amset/deformation/potentials.py”, line 91, in get_symmetrized_strain_mapping
if independent and tstrain not in strain_mapping:
File “/cfs/klemming/projects/snic/theophys/x_njena/anaconda3/lib/python3.10/site-packages/pymatgen/core/tensors.py”, line 1035, in contains
return self._get_item_index(item) is not None
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.