❗ 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 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 and #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 - Fix ValueError: not enough values to unpack in PDPlotter if no unstable entries in PD by @janosh in #2908
- Fix
VolumetricData.to_cube()
not preserving structure dimensions by @janosh in #2909 - Update team.rst by @jmmshn in #2912
- Faff by @janosh in #2915
- Add
formal_chempots
option toChemicalPotentialDiagram
to plot the formal chemical potentials rather than the DFT energies by @kavanase in #2916 - Modified dosplotter by @kaueltzen in #2844
- auto version by @jmmshn in #2925
- bug fix for potcar parsing by @jmmshn in #2910
- Fix breaking changes from pandas v2 by @janosh in #2935
- add kwarg to MoleculeGraph method and fix PackmolSet bug by @orionarcher in #2927
- fix on reading multiple route in Gaussian input file by @Ameyanagi in #2939
- Fix CI errors by @janosh in #2940
- Add ResParser support for reading files with spin values by @ScottNotFound in #2941
- Ignore bad unicode characters in Structure.from_file() by @janosh in #2948
- Minor modification for symmetrically distinct Miller index generation by @fyalcin in #2949
- Fixed Wulff shape for new versions of matplotlib by @CifLord in #2950
- Test figure returned by WulffShape.get_plot() contains single Axes3D by @janosh in #2953
- Fix
Cp2kOutput.spin_polarized()
likely not doing what author intended by @janosh in #2954 - For MPcules: Molecule Trajectory and graph hashes by @espottesmith in #2945
self.assertArrayEqual->assert
by @janosh in #2955- fix GaussianOutput bug with multiple route lines by @xjf729 in #2937
- Fix ValueError when passing
selective_dynamics
toPoscar
by @chiang-yuan in #2951 - Bump beautifulsoup4 from 4.11.1 to 4.12.2 by @dependabot in #2962
- Bump pypa/cibuildwheel from 2.11.4 to 2.12.3 by @dependabot in #2959
- Bump uncertainties from 3.1.6 to 3.1.7 by @dependabot in #2960
- Bump numpy from 1.23.2 to 1.24.3 by @dependabot in #2963
- Bump tabulate from 0.8.10 to 0.9.0 by @dependabot in #2961
- Bump pandas from 1.4.4 to 2.0.1 by @dependabot in #2964
- Link /addons from new subsection on /contributing page by @janosh in #2967
- Breaking: change
Yb
pseudo-potential on all VASP input sets fromYb_2
toYb_3
by @janosh in #2969 - fix recursion error by adding copy and deepcopy dunder methods by @orionarcher in #2973
- Revert to
Yb_2
on pre-PBE_54
input sets by @janosh in #2972 - Enable
flake8-pytest-style
viaruff
by @janosh in #2975 - Enable all ruff pylint rules (excl. PLR) by @janosh in #2977
- only return unique point group operations by @mueslo in #2942
New Contributors
- @kaueltzen made their first contribution in #2844
- @chiang-yuan made their first contribution in #2951
- @mueslo made their first contribution in #2942
Full Changelog: v2023.3.23...v2023.5.8