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

Status: Open.

#1412 In materialsproject/atomate2;

· Andrew-S-Rosen opened on Mar 7, 2026

Surprisingly long runtimes for certain steps in ForceFieldQhaMaker

Status: Open.

#1411 In materialsproject/atomate2;

· Andrew-S-Rosen opened on Mar 7, 2026

atomate1 parity: exchange workflow

Status: Open.

#1404 In materialsproject/atomate2;

· esoteric-ephemera opened on Mar 5, 2026

Mote detailed documentation

Status: Open.

#1361 In materialsproject/atomate2;

· JaGeo opened on Dec 28, 2025

CASTEP Support

Status: Open.

#1348 In materialsproject/atomate2;

· JaGeo opened on Dec 13, 2025

Release announcements via numfocus

Status: Open.

#1314 In materialsproject/atomate2;

· JaGeo opened on Oct 17, 2025

RelaxConstVolSetGenerator: ISIF 2 or ISIF 4

Status: Open.

#1257 In materialsproject/atomate2;

· JaGeo opened on Jul 26, 2025

SameFileError when running sequential VASP jobs in the same directory

Status: Open.

#1248 In materialsproject/atomate2;

· Andrew-S-Rosen opened on Jul 20, 2025

More informative failure messages for InsertionElectrodeMaker

Status: Open.

#1245 In materialsproject/atomate2;

· esoteric-ephemera opened on Jul 11, 2025

Documentation on AseMaker

Status: Open.

#1241 In materialsproject/atomate2;

· JaGeo opened on Jul 5, 2025

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

Status: Open.

#1208 In materialsproject/atomate2;

· JaGeo opened on Jun 4, 2025

BUG: mismanagement of MLFF enum in ase_calculator

Status: Open.

#1205 In materialsproject/atomate2;

· gpetretto opened on May 27, 2025