Guillaume Fraux

Highlight map points from the same structure

2

When in atom mode, it would be good to highlight on the map other points pertaining to the same structure as the currently selected atom. A good way to do...

Instead of displaying the full dataset in the map all the time, we could give the user the ability to filter which points to show based on the property values...

LAMMPS very recently (https://github.com/lammps/lammps/issues/2002) added support to use strings as atomic types instead of numbers. This adds new optional sections in the LAMMPS data files, containing these symbolic types. We...

Stop automatically extracting properties from frames

2

Instead, we provide functions to decide what properties one wants to extract Code like this ```py chemiscope.input( frames=my_frames, properties=my_properties, ... ) # only frame properties chemiscope.input( frames=my_frames, ... ) ```...

This comes out of a discussion with @felixmusil. If someone is trying to visualize very large structures, the data might fail to load since it will overflow the maximal allowed...

Support linuxbrew

2

[linuxbrew](https://github.com/Linuxbrew/linuxbrew/) is a fork of homebrew for Linux, and support for bottles was added recently (https://github.com/Linuxbrew/linuxbrew/issues/864#issuecomment-189968075). Supporting it in Homebrew.jl would be really nice, as it provides most of the...

Also bundle CuDNN headers in the conda package

2

If these are not present, cmake can not be used to build pytorch extension against the conda version of the module, see https://github.com/pytorch/pytorch/issues/47743. I think that since pytorch is distributing...

Add example of multi-dimensional property on the website

2

Following up with #150, we would need a nice example of multi-dimensional property to add to the existing set of example. @cbenmahm would you have time to make such an...

Plotly supports setting a name for different values in the colorbar with [labelalias](https://plotly.com/javascript/reference/scatter/#scatter-marker-colorbar-labelalias). We should use this when using a categorical property (i.e. a string-valued property) as color!

Allow more than one structure viewer in structure-only mode

1

We currently only allow 1 structure viewer in the grid when using structure-only vizualisation (`mode="structure"` in jupyter), but some users would like to be able to compare multiple structure. I...