librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
I am not sure how we should deal with this, don't think this is for the `feat/interpolator` branch to "solve", therefore the issue > RelWithDebInfo returns faster benchmark results than...
It would be beneficial to those currently using quip(PY) to know how to convert their code to the faster librascal. We should provide a documentation page which outlines the naming...
This spawn up from a comment by @max-veit, that some exceptions should never be triggered, because the parameter combination should have been handled elsewhere. The message associated with these exceptions...
Some parts of the code use explicit `Eigen::RowMajor` while other use some of Eigen provided typedefs, which [default](https://eigen.tuxfamily.org/dox/group__TopicStorageOrders.html) to `Eigen::ColMajor`. Is that something that should be unified to either representation...
The change of the definition the N body order cluster has to change the way we implement and interact with the iteration over neighbors and triplet... Now the clusters are...
Some of the examples did not work when I checked them. Since this is probably the first place where people look at our baby when they want to try something...
As the title says. So that the understanding shall be better in the future.
Now that the neighbor list correctly throws an exception when the input is not consistent, we should make it easy for the user to make the cell consistent with the...
Add more test description to explain the idea of the test and why the test was designed the way it is to make it easier to understand what went wrong...