search

amritagos / solvis

Various ways to analyze and visualize solvation shells, and atomic systems. Meant primarily for analyzing the outputs produced by LAMMPS, but would work with most things compatible with ASE.
MIT License
2 stars 1 forks source link

Use meson-python, added general hbond functions #5

Closed amritagos closed 3 months ago

amritagos commented 3 months ago

This includes the following changes:

  1. Now the installation happens with meson-python.
  2. More general functions for finding hydrogen bonds.
  3. Atoms can be labelled with text labels
  4. Added a small example showing a hydrogen bond (formed between a Cl acceptor and water molecule as the donor), with text labels for the Cl and O