duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

added angular (dihedral and angle) constraints and proper printing for XTB (only) #294

Closed rmacknight99 closed 1 year ago

rmacknight99 commented 1 year ago

Checklist

rmacknight99 commented 1 year ago

added angular (dihedral and angle) constraints to constraints.py and proper printing for XTB (only)

t-young31 commented 1 year ago

Hi @rmacknight99 – thanks for the PR, looks great! Would you mind adding the following?

Thanks 😄

t-young31 commented 1 year ago

This has been hanging for >1 month, so I'm going to close it. Feel free to reopen if you get a chance to work on it!