v0.0.1 - Local webapp for MALA

This first alpha release of malaWeb aims to provide a browser-based inference and visualization option for the MALA framework, with both being run locally.

Apart from the given dependencies in requirements.txt, the app requires a local installation of MALA and LAMMPS to run an inference.

Features:

• Upload of ASE-accepted files for creating an ASE Atoms-object
• Running a MALA inference based off the Atoms-object and a chosen model and temperature
  --> "Debug" model can be used to view a visualization with sample data, without running an inference
• Visualizing the inference's volumetric data and showing the predicted band and total energy, as well as density of states
  --> Plotly Expresses scatter_3d object is used for the visualization
• Tools for interacting with the visualization, f.e. slicing of the cell

Note: this release does not support running an inference longer than 30s, due to webserver and Dash-internal timeouts.

Developed by @yyyxam
Special thanks to @RandomDefaultUser for both feedback and the inference script used for running MALA