FixedLine and FixedPlane constraints not working with vasp calculator
The FixedLine
and FixedPlane
constraints are not working correctly witht the VASP calculator (regardless of vasp version).
The following error message is produced:
File "/hkfs/home/project/hk-project-consulting/an9294/python_VirtEnvs/vrel-mstr/lib/python3.9/site-packages/ase/constraints.py", line 126, in __init__
raise ValueError('indices has wrong amount of dimensions. '
ValueError: indices has wrong amount of dimensions. Got 2, expected ndim <= 1
The issue can be reproduced by running the constraints.vm example either using the script or session mode:
- script-instant mode:
texts script -m instant -f constraints.vm
- session-workflow:
texts session -r -f constraints.vm
The error does not occur when FixAtoms
constraints are employed.
The problem does not affect the contraints_emt.vm
example, and it also contains FixedPlane
.
I think the problem stems from ASE's 3.23.0 release (May 31st, 2024). I remember having an issue with the constraints when testing the optimization of stage_1 of the use case. My temporary solution was to dowgrade to ASE 3.22.1, but this is not possible with the language. The following message is printed if ASE is downgraded :
ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.
vre-language 0.5.3 requires ase>=3.23.0, but you have ase 3.22.1 which is incompatible.