Issues

• VASP_NCL_CMD is not used anywhere?

  bug
  materialsproject/atomate2#1636 · Filter by author ardunn opened on Oct 30, 2026
  2

  

• Should force field jobs run through custodian, like VASP jobs?

  materialsproject/atomate2#1635 · Filter by author hrushikesh-s opened on Oct 27, 2026

• Phonon renormalization methods that do not need MD

  materialsproject/atomate2#1634 · Filter by author hrushikesh-s opened on Oct 27, 2026
  4

• Different default tolerances for imaginary modes in the phonon workflows

  materialsproject/atomate2#1630 · Filter by author hrushikesh-s opened on Oct 27, 2026
  2

• Plan: fix the force field QHA issues #1411 and #1412

  materialsproject/atomate2#1611 · Filter by author hrushikesh-s opened on Oct 16, 2026
  4

• Tracking: atomate2 PRs from Anubhav Jain's group

  new wf
  materialsproject/atomate2#1591 · Filter by author hrushikesh-s opened on Oct 9, 2026
  11

  

• Plan: split the finite-temperature phonon workflow (#1560) into PRs

  breakingfixforcefieldsnew wfphonon
  materialsproject/atomate2#1585 · Filter by author hrushikesh-s opened on Oct 8, 2026
  

• atomate1 parity: exchange workflow

  materialsproject/atomate2#1404 · Filter by author esoteric-ephemera opened on Mar 5, 2026
  5

• Mote detailed documentation

  materialsproject/atomate2#1361 · Filter by author JaGeo opened on Dec 28, 2025
  2

• CASTEP Support

  materialsproject/atomate2#1348 · Filter by author JaGeo opened on Dec 13, 2025
  2

• Release announcements via numfocus

  materialsproject/atomate2#1314 · Filter by author JaGeo opened on Oct 17, 2025
  2

• RelaxConstVolSetGenerator: ISIF 2 or ISIF 4

  materialsproject/atomate2#1257 · Filter by author JaGeo opened on Jul 26, 2025
  1

• SameFileError when running sequential VASP jobs in the same directory

  materialsproject/atomate2#1248 · Filter by author Andrew-S-Rosen opened on Jul 20, 2025
  6

• More informative failure messages for InsertionElectrodeMaker

  materialsproject/atomate2#1245 · Filter by author esoteric-ephemera opened on Jul 11, 2025

• Documentation on AseMaker

  materialsproject/atomate2#1241 · Filter by author JaGeo opened on Jul 5, 2025
  4

• BUG: Smearing and number of frequency points sometimes leads to missing peaks in phonon DOS

  materialsproject/atomate2#1208 · Filter by author JaGeo opened on Jun 4, 2025
  5

• BUG: mismanagement of MLFF enum in ase_calculator

  materialsproject/atomate2#1205 · Filter by author gpetretto opened on May 27, 2025
  5

• BUG: Incorrect formula_units calculation in PhononBSDOSDoc class

  materialsproject/atomate2#1202 · Filter by author emarazzi opened on May 19, 2025
  6

• Improve file deletion LOBSTER workflow

  materialsproject/atomate2#1140 · Filter by author JaGeo opened on Mar 12, 2025

• Compatibility with OpenFF Newest Release

  materialsproject/atomate2#1104 · Filter by author shehan807 opened on Jan 15, 2025

• Brainstorm: More transparency with regards to default parameters

  materialsproject/atomate2#1038 · Filter by author Andrew-S-Rosen opened on Nov 2, 2024
  17

• Custodian handlers switched off by default for certain VASP workflows?

  materialsproject/atomate2#968 · Filter by author JaGeo opened on Sep 6, 2024

• Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File

  materialsproject/atomate2#959 · Filter by author YuanbinLiu opened on Aug 20, 2024
  9

• BUG: MAGMOM not preserved in r2SCAN workflow

  materialsproject/atomate2#862 · Filter by author ShawnTxY opened on May 29, 2024
  9

• Feature: add an additional step to the LOBSTER workflow to reduce run times

  materialsproject/atomate2#812 · Filter by author JaGeo opened on Apr 22, 2024