Summer Updates
A few relatively minor changes, mostly centered around xtb
/presto
integration.
- New
PointCharge
class which can be added to Gaussian input files. fail_silently
option enabled forGaussianFile.read_file()
, which allows you to check in-progress jobs without atry...catch
loop.Molecule.csearch()
now allows non-GFN2
levels of theory, and can pass command-line arguments toxtb.
- Automatic SI generation with
SIFile.py
now allows all.xyz
files to be written to a new directory as well. - Various minor improvements to Gaussian File parsing to handle edge cases.