Support parsing of ORCA log file with `ase.io.read`
Checklist
-
The issue remains in the development version of ASE. -
An minimal example is provided to reproduce the issue.
Summary
The following does not work because ORCA is not a registered format.
from ase.io import read
read('orca.out')
Traceback:
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/scratch/network/asrosen/software/miniconda/envs/quacc/lib/python3.11/site-packages/ase/io/formats.py", line 800, in read
return next(_iread(filename, slice(index, None), format, io,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
StopIteration
Here is the minimal example.
Edited by Andrew Rosen