ORCA Configuration Input Location

[xiangchenjhu]

The constants and configuration for ORCA input files were previously temporarily placed in dft_orca.py. It would be better to make these settings user-configurable.

[xiangchenjhu]

These ORCA configuration have now been moved to dft_calculators.py in #67 for review.

[amitschang]

@xiangchenjhu is this done then? #90 will be treated separately from this so should not block it from closing

[xiangchenjhu]

@amitschang No, currently the dft_calculators.py file (func create_orca_input_files()) includes the settings for ORCA, but they are not configurable from the CLI.