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Combined sub_sge and sub_lsf in a more generic function. Combined get_jobs_status_sge and get_jobs_status_lsf in a more generic function. Removed the dependency on gridtk.
Created necessary files for packaging for packaging purposes. Changed requirements.txt order.
Added blank line at the end of requirements.txt
Reorganized job submission, every batch_q_sys submitting function is directly called from run_calc. Updated requirements.txt
Added the submission of jobs to the SGE batch queuing system
Moved confs_to_mol_list function from isolated.py to formats.py module and generalised the calculations functions to be able to work with no matter which kind of calculation
Implemented clustering for Affinity matrices
Downgraded numpy to 1.16 for problems with libraries using it.
Included requirements file to make installation easier.