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popelier-group / ichor

Computational Chemistry Data Management Library for Machine Learning Force Field Development
https://ichor.readthedocs.io/
MIT License
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Fix kernels when only one kernel is being used #35

Closed m-julian closed 5 months ago

m-julian commented 1 year ago

https://github.com/popelier-group/ICHOR/blob/c58db9c59a1fe68d15ee1aa4db13605c068f0d94/ichor_core_subpackage/ichor/core/models/calculate_fflux_derivatives.py#L9-L11

For a system that uses only 1 kernel, this breaks down as it expects two kernels

m-julian commented 5 months ago

For now, the code implements additional functions for working with models with only one kernel (rbf only models). Here is an example