duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
161 stars 49 forks source link

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

Closed rmacknight99 closed 9 months ago

rmacknight99 commented 10 months ago

Checklist

rmacknight99 commented 10 months ago

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

t-young31 commented 10 months ago

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

Thanks 😄

t-young31 commented 9 months 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!