File location management of SDF files

[vtlim]

if the parent SDF file for gathering results is not located in the same directory containing all the molecule directories, this results in a lot of messages such as:

*** ERROR: timer file not found: set2_02_compareOPT1/OPT-01/AlkEthOH_r187/16/timer.dat ***
*** ERROR: Output file not found: set2_02_compareOPT1/OPT-01/AlkEthOH_r187/16/output.dat *** 

Should this be addressed in the package? If not then list this requirement clearly in docs.

[vtlim]

it really depends on whether you prefer to call quanformer to process files in a remote location, or whether you want to work in the same location as the mols but call the parent sdf file from elsewhere.
the former uses hdir in get_psi_results, whereas the latter would use wdir.

[vtlim]

The current state is that one can call setup_calculations using a remote file, but process_results has to have the SDF file in the same location as the calculations.