Changes in the logger warnings and info.
Moved the change of units (Ha to eV) to read_energy_cp2k in formats.py
Added arguments due to the changes in collect_energies in formats.py
Removed unnecesary statements
Change on function names and documentation.
removed unnecessary statements
Changed order of the functions
Check restart file to be also present for the calculation to be finished.
Corrected bug: read_coords_cp2k expected a file as argument, and directory was parsed, now parsing file.
Corrected bug: missing and wrong arguments for read_coords_cp2k and read_energy_cp2k respectively.
Implemented check_finished_calcs which checks whether calculations are finished normally or not.
Made the read_coords, read_energies function more general, robust and readable and transfered the actual work to be done by code-specific functions (read_coords_cp2k and read_energy_cp2k).
Made the read_coords function more robust and readable.
Clean unnecessary old functions.
Allowed combination of more than one run_type (eg. isolated screening)
Updated random_state argument of AffinityPropagation calling to mute warning after update of scikit-learn v0.23.
Corrected typos and letter case errors.
Corrected bug on type_max when no value was given
Implementes support for irene custom batch queuing system.
Reformatting file.
A maximum number of jobs can be set to, not only the pending ones, but now also the running ones.
Changed min_confs option name to pre_opt which accept a turn_false_answer, uff and mmff.
First version of setup.py
Updated error message.
Updated dockonsurf.inp
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