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issues with the 38 LJ cluster example

See original GitHub issue

After refactoring crystal.py I was attempting to replicate the 38 cluster example but in the new code as wyckoff_attempts (previously max3) is set to 10 by default the code cannot generate structures in C1 with more than 10 atoms without increasing this value.

Checking back at the code before I made any contributions the example worked previously. I am not sure if I have introduced a bug and there was something previously in place that accounted for this?

Issue Analytics

State:
Created 3 years ago
Comments:8 (8 by maintainers)

Top GitHub Comments

1reaction

qzhu2017commented, Jul 31, 2020

If you generate 16 atoms with P1 symmetry, it means that you at least need to try 16 Wyckoff positions.

I realize we should have a dynamic assignment of numwyckoffs. This has been fixed in 3b08081

0reactions

CompRhyscommented, Jul 31, 2020

working!

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