Handle uppercase X, Y, Z in strings for symmetry operators

• the Crystallographic Open Database CIF files seems to use upper case X, Y, Z in explicit symmetry operators. These need to be lowercased in the code.

Bugfixes in symmetry and CIF files

• Reading CIF files could fail if the symmetry operators were given
• The symmetry handling did not recognize hexagonal spacegroups without :H. Changed so if the hexagonal group name has neither :H or :R, the hexagonal setting is assumed.
• When finding the spacegroup from the symmetry operators, hard-coded to the P1 case to avoid what seems like a bug in spglib.
• Enhanced to use the full International Tables HM name for spacegroups, translating the input to that standard name.

Bugfix and improved symmetry handling

• Fixed bug with symmetry operators containing blanks, e.g. 'x, y, z' rather than 'x,y,z'
• Added handling of symmetry when get properties of atoms
• Added method to lower symmetry to P1/C1

Technical release due to change in dependency

Merge pull request #69 from molssi-seamm/dev

Updating for changes in configparser.

Support for InChI improved, RMSD and PubChem added...

• Adds support for aligning structures and calculating RMSD
• Adds support for working directly with PubChem to get structures, IUPAC names, etc.
• Improves support for InChI, working around issues in both OpenBabel and RDKit.
• Added substantial new functionality for spacegroups and primitive cell handling, but still not complete.

Added support for velocities on atoms

Merge pull request #67 from molssi-seamm/dev

Support for velocities on atoms

Support for spacegroup symmetry

Merge pull request #66 from molssi-seamm/dev

Supporting space group symmetry

Improved handling of properties

• Added ability to get lists of systems or configurations filtered by name
• Improved handling of properties on just a system, not configuration
• Added ability to filter properties retrieved
• Improved handling of properties when creating OpenBabel OB_MOL object

Bugfix: error in QCSchema bonds; enhancement: RDKit

• Fixed bug in the bond indices in QCSchema
• Added ability to use RDKit for SMILES and InChI

Added support for creating structures from InChIKeys

Using PubChem to translate the InChIKey to InChI.