lab-cosmo / chemiscope

An interactive structure/property explorer for materials and molecules
http://chemiscope.org
BSD 3-Clause "New" or "Revised" License
121 stars 29 forks source link

Passing a list of lists to write_input gives an error. #296

Closed ceriottm closed 9 months ago

ceriottm commented 9 months ago

The python bindings have the possibility of giving property values that are 2D numpy arrays, and automatically unpack that to property[i] - which is very useful for e.g. PCA maps. However, the function does not accept a list of lists, which is kind of confusing and inconsistent with the documentation.