zincware / zndraw Goto Github PK

Needs a solution to https://stackoverflow.com/questions/76105430/jupyter-iframe-and-flask

Add a spinner?

• step size
• enter value instead of slider (optional)
• support pydantic without default values
• schema support lists
• center the atoms
• test yield
• move will create a new bug
• define shortcuts for functions
• analyse, option to skip atoms without calculators
• allow xyz download
• add console message if the neighbourlist finished and data is sent to threejs
• Improve drawing: equation of the line / import via python + allow planes or other shapes (maybe https://threejs.org/docs/#examples/en/geometries/ConvexGeometry)

https://pywebview.flowrl.com/guide/usage.html#http-server

Maybe as an extra?

Save selection and allow to apply them.

CDNs don't work offline

pass kwargs to selected function

List, dict, 3d data for one or multiple vectors/arrow and plotly and maybe also combinations.
E.g. allow displaying true / pred force

something like https://chemiscope.org/ but for general graphs

https://getbootstrap.com/docs/5.0/forms/form-control/#color

There is now some Python code that can be unit tested. In general tests for the UI would be great but I don't know how to approach them.

Instead of passing a Function you could also make a window where you can put your code. (Not suitable for making it public)

Select particle and via c rotate around it

If the scene is very large, we can use the even stream to only send parts of the scene and build it in chunks

• maybe save the environemt as well?

• implement by moving camera far away with large zoom maybe?

Allow for the atom index to be overlayed above 3D render.

Handle the selection using a Python function, this way e.g. all types of that species could be selected, the attached molecule, etc.

Allow for plotting of standard quantities of interest along trajectory.

When implementing it would be practical to match default quantities of interest (temp, Energy ect.) with the atoms entry with the closest Levenshtein distance (or some other string distance metric). Eg. if the key is called dft_energy or dft_forces it selects this key for energy automatically. Editing the key bindings in Ovito each time you load a config is extremely cumbersome.

make the FPS a rolling average

Allow to change the update function or add multiple

globals is a Python internal

Export the atoms_cache to h5 and make it downloadable

this only works for packages in the Path.

Have 3 colorscheme

• existing atoms
• selected atoms
• new atoms

Allow deleting atoms

try to reproduce via multi select and then select / deselect

H5 files must aquire a lock to be written to. If the file is read by ZnDraw that can cause a lock issue.

Reload on an interval not as soon as possible. Make this configurable

Provide an abstract class of what should happen, if somewhere is clicked.