Markus Stricker
Markus Stricker
`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...
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.
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...