Comments (2)
lauri-codes
commented on September 23, 2024
That is quite interesting... DScribe is not directly using the calculator objects for anything, so I'm not sure where this is coming from. DScribe could always unassign the calc-property from the systems, but that does not seem right either if the user is not expecting this. Making a copy is an option but it may be quite expensive to do. Needs some thinking, but the workaround of unassigning the calc-property should do before there is a better fix.
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tsitsvero
commented on September 23, 2024
Thanks! I'll also let know if this problem will persist in the future.
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Related Issues (20)
- Error with np.str (NumPy >= 1.24) HOT 1
- Descriptor that recognizes each atom of the same species differently HOT 1
- The example in README.md is not correct HOT 1
- [Bug] Error in SOAP derivatives when using weighting. HOT 2
- API compatibility is broken since 0696656 HOT 1
- ACSF.create cannot accept cartesian positions as "centers" parameter HOT 2
- Numpy operations on sparsed derivatives HOT 5
- Similarity based on Average kernel obtain deferent value between each atom and its replica atoms. HOT 1
- Similarity value is different between equivalent atoms HOT 5
- Segmentation fault in SOAP for l_max > 9 HOT 2
- Analytic Integral of SH expansion coefficients HOT 2
- SOAP polynomial RBF error HOT 3
- issue with "species" HOT 2
- MBTR HOT 3
- ACSF G5 values HOT 2
- Segmentation fault in creation of SOAP descriptor HOT 4
- SOAP_sparse=True HOT 2
- Molecular representations for bio-molecules HOT 1
- Can not Flatten CoulombMatrix HOT 3
- Inconsistency of Numerical SOAP Derivative with Finite-Difference Test HOT 2
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