Welcome to new contributors @naveensrinivasan, @xivh, @dgaines2, @yang-ruoxi, @cajfisher and @mjwen!
What's Changed
- New: Partial periodic boundary conditions, PR #2429 by @gpetretto
- New: Element.from_name(), PR #2567 by @rkingsbury
- New: Materials Project input set for absorption calculations, PR #2320 by @yang-ruoxi
- Enhancement: compressed LAMMPS and XYZ files in pymatgen.io.lammps, PR #2538 by @ab5424
- Enhancement: remove vertical lines from VoltageProfilePlotter.get_plotly_figure(), PR #2552 by @acrutt
- Enhancement: chemical potential plot background color changed, PR #2559 @jmmshn
- Enhancement: ability to change voronoi_distance_cutoff in ChemEnv, PR #2568 by @JaGeo
- Enhancement: Ion.oxi_state_guesses will use correct charge by default, PR #2566 by @rkingsbury
- Enhancement: Remove not converged warning for VASP AIMD runs, PR #2571 by @mjwen
- Fix: generation of continuous line-mode band structures, PR #2533 by @munrojm
- Fix: duplicate site properties for magnetic moments hwen using
AseAtomsAdaptor, PR #2545 by @arosen93 - Fix: bug in Grüneisen parameter calculation, PR #2543 by by @ab5424
- Fix: allow a comment on final line of KPOINTS file, PR #2549 by @xivh
- Fix: for
Composition.replacewith complex mappings, PR #2555 by @jacksund - Fix: Implement equality method and fix iter for InputSet, PR #2575 by @rkingsbury
- Fix: use negative charge convention for electron in "update_charge_from_potcar", PR #2577 by @jmmshn
- Fix: ensure charge is applied to initial and final structures parsed from vasprun.xml, PR #2579 by @jmmshn
- Chore: Set permissions for GitHub actions, PR #2547 by @naveensrinivasan
- Chore: Included GitHub actions in the Dependabot config, PR #2548 by by @naveensrinivasan
- Documentation: fix typos in pymatgen.symmetry.analyzer docstrings, PR #2561 by @dgaines2
- Documentation: clarification about usage of InputFile, PR #2570 by by @orionarcher
- Documentation: Improve messages and warnings, PR #2572 and PR #2573 by @cajfisher
- Documentation: fix typo, PR #2580 by @janosh
Notice
Functionality from pymatgen.analysis.defects will be incorporated into a separate add-on package in the future,
see pymatgen-analysis-defects and
deprecation notice in the code for more information.