Comments (1)
wgnoehring
commented on July 30, 2024
I think this problem is related to #34. The EAM calculator requires a method that, given a pair ij, finds the location of the reversed pair ji in the neighbor list. My first implementation did not properly handle cases where pairs ij were in the neighbor list multiple times with different distance, due to small system size. This may have been the reason why I observed asymmetric Hessians and thus
required a minimum system size. Since the method has been fixed, I think this constraint can be
removed. I just have to check whether term_8 is still constructed properly.
from matscipy.
Related Issues (20)
- [JOSS Review] Paper and statement of need HOT 2
- [JOSS Review] Reproducibility and functionality HOT 1
- [JOSS Review] Tests HOT 2
- [JOSS Review] Documentation HOT 2
- JOSS Review: Examples and Tutorials HOT 1
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- Documentation appearance HOT 3
- Generalise surface reconstruction code
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- Interactive visualisation of atomic structures in documentation is broken HOT 12
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from matscipy.