further_improvent

cl.fix_atoms() method added

bug fixed in cl.run()

calc_oxidation_states() improved, use silent = 0 to show charges

get_surface_area() added to Structure()

get_dipole() added to Structure()

cl.get_bader_ACF() improved

creating_sets tutorial updated

'jmol' option of show in res() added

calculation name in output changed to db['name']

st.jmol() now uses vasp format

new property st.outfile - path to output file added

mcif argument added to write_xyz() enabling visualization of magnetic structures with jmol=1

cl.add_new_name() method added

cluster_tools/fit_tool.py new paths added for numpy support on cee cluster (local change for skoltech)

now modules are written for SLURM from project_conf.py, please add them as in example below:
CLUSTERS['cee']['modules'] = 'module add prun/1.0; module add intel/16.0.2.181; module add impi/5.1.3.181\n'

New tutorial for calc_barriers subroutine