Issues
- 0
Proton_opt.py test failed
#46 opened - 5
Is it possible to analyse a macrocycle including transition metals with non-coordinative bonds?
#45 opened - 1
Problem in reproducing the results.
#44 opened - 4
- 3
- 0
Total energy per step
#41 opened - 0
Total strain in a fragment
#40 opened - 1
Raw data output file
#27 opened - 0
Error handling
#24 opened - 0
Only one processor used for Gaussian
#22 opened - 1
README Updates
#19 opened - 1
Further updates
#18 opened - 0
Add CircleCI
#16 opened - 4
Ian's Suggestions
#12 opened - 0
Write an input file builder
#10 opened - 0
README update
#8 opened - 1
Overhaul Strain Quantification
#5 opened - 0
Remove Jupyter notebooks
#3 opened