search

ZimmermanGroup / pyGSM

Thermal and photochemical reaction path optimization and discovery
MIT License
50 stars 26 forks source link

WIP: ASE calculator interface #23

Closed stenczelt closed 3 years ago

stenczelt commented 3 years ago

ASE calculator interface, work in progress

fix for #13

stenczelt commented 3 years ago

This was work in progress though, on the rest of what is in #13. However, I will open a new or for that part when it is done