Summer Updates
A few relatively minor changes, mostly centered around xtb/presto integration.
- New
PointChargeclass which can be added to Gaussian input files. fail_silentlyoption enabled forGaussianFile.read_file(), which allows you to check in-progress jobs without atry...catchloop.Molecule.csearch()now allows non-GFN2levels of theory, and can pass command-line arguments toxtb.- Automatic SI generation with
SIFile.pynow allows all.xyzfiles to be written to a new directory as well. - Various minor improvements to Gaussian File parsing to handle edge cases.