Pymatgen

Latest version: v2024.6.10

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4.4.1

Not secure
* Massive updates to FEFF support (Kiran Mathews).
* Bug fixes in band structure plotting.

4.4.0

Not secure
* 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] = "Fe", [0.5, 0.5, 0.5] Replaces site and fractional coordinates.
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.
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).

4.3.2

Not secure
* Massive speedup of Bandstructure, especially projected band structures,
parsing.
* Massive update to pmg cli script, with new query functions as well as a
more rational command structure.
* Updates to ChemEnv.
* Misc bug fixes.

4.3.1

Not secure
* Upgrade monty and spglib requirements for bug fixes.
* Updates to feff support (Kiran).

4.3.0

Not secure
* Massive update to elastic module. (Joey Montaya)
* Pathfinder algorithm for NEB calculations. (Ziqing Rong)
* Wheels for Windows and Mac Py27 and Py35.

4.2.5

Not secure
* Bug fix for BSPlotter.

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