Release v1.1.0

• added an automated logic to specify which adsorbate atom connects to the surface, rather that specifying it by hand
• fixed atoms numbering during 02 step input generation that led to specifying wrong atomic indicies for a penalty function calculation for some molecules
• added a new method Restart().remove_empty_pickle_files() that removes all empty *.pckl files from unfinished calculations
• added a new method Restart().remove_error_files() that removes all temp files from unfinished calculations
• added a new method
• rewritten part where various balsam calculators are imported
• added Dockerfile
• new graphics
• updated docs
• setup.cfg added and setup.py refactored - getting ready for PyPI released
• fixed requirements.txt
• other bug fixes and improvements