return kpoint labels for get_kpoints
Cleanup docs a little.
Greatly simplify anonymous fitting.
Add a to_dict method for GaussianOutput.
Add support for charged molecules and autodetermination of spin multiplicity.
small bug fix
Support for charged molecules in gaussian input files.
Make sure that Molecule.__eq__ checks charge and spin multiplicity as well.
Cleanup.
Spin multiplicity check for GaussianInput.
More unittests.
Add center of mass and get_centered_molecule methods.
Update changelog.
Add a get_minimax_rms function.
changed cmp_struct to cmp_fractional_struct
added epsilon to <0 if statements. Default is 10-6
added value error incase epsilon is passed positive number
fix bug in XYZ parser, probably due to confusing difference in indexing in regular expressions versus arrays
Modify tolerance to use reciprocal lattice vectors
Merge branch 'master' of github.com:materialsproject/pymatgen