search

ZimmermanGroup / pyGSM

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

Work In Progress: Dev ase calculator #29

Closed stenczelt closed 3 years ago

stenczelt commented 3 years ago

Here is a little more done on the ASE interface, allowing any calculator to be used by import name from the cli as well.

There is some more to be done, I would like to write a class that can perform GSM with ASE Atoms objects given to it. For this, I have refactored the main wrapper to be more modular and updated the imports in it.

On the side, there are a lot of funny imports in this package that manipulate the path. I would assume that is just an old artefact, since there is a much better way to do it with from . import ... and package.foo.bar imports. I am happy to fix the imports for you in all places and remove the ugly sys.path.append(path.dirname( path.dirname( path.abspath(__file__)))) imports.

craldaz commented 3 years ago

This is now merged, I didn't see it until I merged some other code so I had to do a bit of work to handle the conflicts.