Pymatgen

* Added basic Nwchem (<http://www.nwchem-sw.org/>) IO support. (by: Shyue Ping
Ong).
* New MoleculeMatcher class for comparing molecules by RMS. Requires
openbabel with python bindings. (by: Xiaohui Qu)
* New functional group substitution capability for molecules (by: Lei Cheng
and Shyue Ping Ong).

* Minor bug fix release to fix some rare errors in very high dimensional
phase diagrams. **Requires new pyhull version (1.3.8).**

* **Major backwards-incompatible change.** With effect from v2.7.1,
the default Structure and Molecule classes are now _mutable_ objects. All
functionality in the :mod:`pymatgen.core.structure_modifier` has been
ported over to the new mutable classes. This change was implemented
because the immutability of Structure and Molecule has resulted in very
awkward code to make changes to them. The main cost of this change is that
Structure and Molecule can no longer be used as dict keys (**hash** has
been set to None). However, we believe this is a minor cost given that we
have rarely seen the use of Structure or Molecule as dict keys in any case.
For the rare instances where such functionality is needed,
we have provided the IStructure and IMolecule classes (where I indicates
immutability) which will perform exactly the same way as the previous
classes. With this change, the :mod:`pymatgen.core.structure_modifier`
module is now deprecated and will be removed in a future version.
* read_structure and write_structure now supports pymatgen's JSON-serialized
structures.
* read_mol and write_mol functions now available (analogues of
read_structure and write_structure for molecules)

* Beta support for ABINIT input and output via pymatgen.io.abinitio
(courtesy of the excellent work of Matteo Giantomassi).
* Properties are now checked when comparing two Species for equality.
* MaterialsProjectVaspInputSet is now renamed to MPVaspInputSet for easier
typing. The old input sets have been deprecated.
* New VaspInputSets for MPStatic, MPNonSCF, MITMD which supports uniform
grid, bandstructure and molecular dynamics calculations. The MD input set
uses MIT parameters for speed.
* A beta DiffusionAnalysis class in the apps package.
* A revised KPOINT grid algorithm that generates more reasonable meshes.
* A guided install script is now provided for Mac and Linux users.

* Updates to feffio (credit: Alan Dozier)
* Added detailed installation instructions for various platforms.
* Support for charge and spin multiplicity in Molecule. Expanded methods
available in Molecule.
* Added supercell matching capabilities to StructureMatcher.
* More robust creation of PhaseDiagrams to take into account potential qhull
precision errors.

* Added a command_line caller to do Bader charge analysis using Henkelmann
et al.'s algorithm.
* Bug fix for POSCAR parsing when title line is an empty string.
* Added **rmul** operator for Composition.
* Vastly expanded available aliases.