github materialsproject/pymatgen v2022.7.8

latest releases: v2024.3.1, v2024.2.23, v2024.2.20...
20 months ago

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.replace with 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.

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