Michele Ceriotti
Michele Ceriotti
There were several quirks with the widgets - invisible scrollbar, invisible meta label, ... This should fix them.
Android+ chrome browser. Page loads fine but there are frequent errors when interacting with it. Also, modals are partly, out completely, invisible when the page is displayed vertically.
Would be interesting to have the possibility of coloring atoms by an atomic property. The option could be active any time there are environment properties defined, and it could use...
ATM when color/size/symbol are not linked to a property, they are set to a default value. Would be nice to have a "manual" setting to allow choosing them, well, manually.
Traitlet-based synchronization of the selected structure. Facilitates interaction with other ipywidgets. We should also use this to Fix #244 for good.
This is particularly problematic with "heavy" datasets, with large structures, atom colors, and/or shapes. It looks like when a structure is loaded some functions like `_addShapes` and `_updateColorBar` get called...
It would be very nice to be able to include "passive" chemiscope viewers into autogenerated documentations, using sphinx or perhaps nbsphinxgallery.
Implement an RKHS solver for the sparse GPR problem. Rationale and detailed description of the changes: Solving the GPR problem using the "normal" equation is very ill-conditioned. This implements an...
Let's open - at least as a playground - this can of worms. Is it possible with manageable effort to get openmp parallelization of the loop over centers that appear...
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...