librascal
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lab-cosmo
A scalable and versatile library to generate representations for atomic-scale learning
In contrast with #205 and #137 which also happen with gcc on linux, these errors only occurs on macOS/clang, and all seems to be related to exceptions. They might not...
Before splitting this repository into two repos (one for descriptors, and one for models), start by creating two separate sub-projects in this repository, to help with future further splitting.
`get_nb_clusters(1)` is ambiguous. It has two answers: size or size_with_ghosts. Therefore it should be avoided. Instead lieu of the function the proper size functions should be called. This is only...
As discussed: AdaptorMaxOrder should be able to built two types of clusters: centered and compact. **Compact** means that every atom is within the cutoff of every other atom. **Centered** means...
This isn't a big issue (hence the new sparkly tag), but we want to keep track of it in case related problems pop up again. Several funny edge cases can...
If we store reference to the property in the calculators, we might not even need the non const version of these functions. Spun of from https://github.com/cosmo-epfl/librascal/pull/204#discussion_r343557208
Tutorials are currently housed in docs/source/tutorials because nbsphinx will not include them unless they are housed in the current folder. This raises a few questions: Do we want our user-interactive...
Prototype implementation from a PR that ended up going unused (but may be useful in the future): ```cpp /** * Wrap a set of explicitly provided positions into this structure's...
Maybe we should call it `librascal::tests`, just a thought. - [ ] Wrap test utils in the new namespace
The update is handling 2 thing now: change the underlying structure and send a signal. could be handled by 2 different functions update and load_structure.
