Issues

• In ForceFieldQhaMaker, I get ValueError: There should be only one formula unit in the analyze_free_energy step

  materialsproject/atomate2#1412 · Filter by author Andrew-S-Rosen opened on Mar 7, 2026
  2

• Surprisingly long runtimes for certain steps in ForceFieldQhaMaker

  materialsproject/atomate2#1411 · Filter by author Andrew-S-Rosen opened on Mar 7, 2026
  6

• 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

• Discussion: sigma value in NSCF calculation

  materialsproject/atomate2#772 · Filter by author Andrew-S-Rosen opened on Mar 11, 2024

• Dealing with large structures in the phonon workflow for forcefields

  materialsproject/atomate2#754 · Filter by author JaGeo opened on Feb 28, 2024
  5

• Design of a universal base DFT task document

  materialsproject/atomate2#741 · Filter by author utf opened on Feb 24, 2024
  10

• More tutorials

  materialsproject/atomate2#591 · Filter by author JaGeo opened on Oct 23, 2023
  12

• Output document for large MD output files

  discussion
  materialsproject/atomate2#515 · Filter by author gpetretto opened on Sep 9, 2023
  8