❗ The Yb_2 deprecation release ❗
This release changes the Ytterbium (Yb) pseudo-potential (PSP) from Yb_2 to Yb_3 for all PBE_54 VASP input sets.
Background: The `A-lab <https://newscenter.lbl.gov/2023/04/17/meet-the-autonomous-lab-of-the-future>` revealed that as a result of using Yb_2 the energy on Yb compounds is off by a lot, resulting in supposedly stable things being unsynthesizable. While an unfortunate mistake, it's also great to see how experiment can help surface simulation errors.
On pre-PBE_54 input sets, we now issue a warning that Yb_2 will give bad results for most systems since Yb is most often in oxidation state Yb3+.
Reason: The better fix Yb_3 only became available in the PBE_54 PSP set. Requiring it on pre-PBE_54 input sets would mean you can't run Yb compounds.
For more details see [2968](https://github.com/materialsproject/pymatgen/pull/2968)and [#2969](https://github.com/materialsproject/pymatgen/pull/2969).
What's Changed
* Fix TypeError: a bytes-like object is required, not 'list' when passing triplet of bools to find_points_in_spheres() pbc kwarg by janosh in [2907](https://github.com/materialsproject/pymatgen/pull/2907)
* Fix ValueError: not enough values to unpack in PDPlotter if no unstable entries in PD by janosh in [2908](https://github.com/materialsproject/pymatgen/pull/2908)
* Fix VolumetricData.to_cube() not preserving structure dimensions by janosh in [2909](https://github.com/materialsproject/pymatgen/pull/2909)
* Update team.rst by jmmshn in [2912](https://github.com/materialsproject/pymatgen/pull/2912)
* Faff by janosh in [2915](https://github.com/materialsproject/pymatgen/pull/2915)
* Add formal_chempots option to ChemicalPotentialDiagram to plot the formal chemical potentials rather than the DFT energies by kavanase in [2916](https://github.com/materialsproject/pymatgen/pull/2916)
* Modified dosplotter by kaueltzen in [2844](https://github.com/materialsproject/pymatgen/pull/2844)
* auto version by jmmshn in [2925](https://github.com/materialsproject/pymatgen/pull/2925)
* bug fix for potcar parsing by jmmshn in [2910](https://github.com/materialsproject/pymatgen/pull/2910)
* Fix breaking changes from pandas v2 by janosh in [2935](https://github.com/materialsproject/pymatgen/pull/2935)
* add kwarg to MoleculeGraph method and fix PackmolSet bug by orionarcher in [2927](https://github.com/materialsproject/pymatgen/pull/2927)
* fix on reading multiple route in Gaussian input file by Ameyanagi in [2939](https://github.com/materialsproject/pymatgen/pull/2939)
* Fix CI errors by janosh in [2940](https://github.com/materialsproject/pymatgen/pull/2940)
* Add ResParser support for reading files with spin values by ScottNotFound in [2941](https://github.com/materialsproject/pymatgen/pull/2941)
* Ignore bad unicode characters in Structure.from_file() by janosh in [2948](https://github.com/materialsproject/pymatgen/pull/2948)
* Minor modification for symmetrically distinct Miller index generation by fyalcin in [2949](https://github.com/materialsproject/pymatgen/pull/2949)
* Fixed Wulff shape for new versions of matplotlib by CifLord in [2950](https://github.com/materialsproject/pymatgen/pull/2950)
* Test figure returned by WulffShape.get_plot() contains single Axes3D by janosh in [2953](https://github.com/materialsproject/pymatgen/pull/2953)
* Fix Cp2kOutput.spin_polarized() likely not doing what author intended by janosh in [2954](https://github.com/materialsproject/pymatgen/pull/2954)
* For MPcules: Molecule Trajectory and graph hashes by espottesmith in [2945](https://github.com/materialsproject/pymatgen/pull/2945)
* self.assertArrayEqual->assert by janosh in [2955](https://github.com/materialsproject/pymatgen/pull/2955)
* fix GaussianOutput bug with multiple route lines by xjf729 in [2937](https://github.com/materialsproject/pymatgen/pull/2937)
* Fix ValueError when passing selective_dynamics to Poscar by chiang-yuan in [2951](https://github.com/materialsproject/pymatgen/pull/2951)
* Link /addons from new subsection on /contributing page by janosh in [2967](https://github.com/materialsproject/pymatgen/pull/2967)
* Breaking: change Yb pseudo-potential on all VASP input sets from Yb_2 to Yb_3 by janosh in [2969](https://github.com/materialsproject/pymatgen/pull/2969)
* fix recursion error by adding copy and deepcopy dunder methods by orionarcher in [2973](https://github.com/materialsproject/pymatgen/pull/2973)
* Revert to Yb_2 on pre-PBE_54 input sets by janosh in [2972](https://github.com/materialsproject/pymatgen/pull/2972)