materialsproject/pymatgen v4.4.0

on GitHub

Much more Pythonic API for modifying Structure/Molecule species. Now,
strings, slices, and sequences should magically work, in addition to the
previous API of simple int indices. Examples::

s[0] = "Fe"
s[0] = Element("Fe")
both replaces the species only.
s[0] = "Fe", [0.5, 0.5, 0.5]
Replaces site and fractional coordinates. Any properties
are inherited from current site.
s[0] = "Fe", [0.5, 0.5, 0.5], {"spin": 2}
Replaces site and fractional coordinates and properties.

s[(0, 2, 3)] = "Fe"
Replaces sites 0, 2 and 3 with Fe.

s[0::2] = "Fe"
Replaces all even index sites with Fe.

s["Mn"] = "Fe"
Replaces all Mn in the structure with Fe. This is
a short form for the more complex replace_species.

s["Mn"] = "Fe0.5Co0.5"
Replaces all Mn in the structure with Fe: 0.5, Co: 0.5, i.e.,
creates a disordered structure!

Massive update to internal representation of Bandstructure objects for
memory and computational efficiency.

Bug fixes to CIF parsing in some edge cases. (Will Richards).