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I think the docstrings should be inspected and updated.
For example docstring for KCSD.create_lookup() suggests it has a parameter dist_table_density (it has not; it is provided as attribute):
Lines 131 to 141 in 2ce755a
| def create_lookup(self): | |
| """Creates a table for easy potential estimation from CSD. | |
| Updates and Returns the potentials due to a | |
| given basis source like a lookup | |
| table whose shape=(dist_table_density,) | |
| Parameters | |
| ---------- | |
| dist_table_density : int | |
| number of distance points at which potentials are computed. | |
| Default 100 | |
| """ |
It also claims
dist_table_density defaults to 100 while in the constructor it defaults to 20: Line 104 in 2ce755a
| self.dist_table_density = kwargs.pop('dist_table_density', 20) |
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