Comments (2)
Thanks for the report! I will change this in the upcoming release for v2.1.0.
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Fixed in v2.1.0.
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Related Issues (20)
- 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
- 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
- MBTR k2, k3
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