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mace fitting breaks because ASE fails to write an extxyz from a non-subscriptable iterable

Status: Open.

#361In libAtoms/workflow;

· bernstei opened on Aug 19, 2025

remove phonopy from wfl

Status: Open.

#357In libAtoms/workflow;

· bernstei opened on Jul 11, 2025

store source file in Atoms.info for configurations yielded by iterating over a ConfigSet

Status: Open.

#350In libAtoms/workflow;

· bernstei opened on Feb 7, 2025

docs updates

Status: Open.

#347In libAtoms/workflow;

· bernstei opened on Nov 7, 2024

passing different kwargs on autoparallelized minima hopping

Status: Open.

#337In libAtoms/workflow;

· jungsdao opened on Aug 28, 2024

reconsider complex env-var dict mechanism for associating autopara info with specific function calls

Status: Open.

#318In libAtoms/workflow;

· bernstei opened on Jun 14, 2024

Update Calculators to work with ASE v3.23 Profiles

Status: Open.

#314In libAtoms/workflow;

· gelzinyte opened on Jun 4, 2024

multi-step calculations for DFT

Status: Open.

#274In libAtoms/workflow;

· bernstei opened on Dec 18, 2023

[feature request] add density coloring to parity plots

Status: Open.

#272In libAtoms/workflow;

· bernstei opened on Dec 1, 2023

Force error evaluation

Status: Open.

#271In libAtoms/workflow;

· jungsdao opened on Nov 29, 2023

where possible, use version of fitting script that corresponds to imported module

Status: Open.

#268In libAtoms/workflow;

· bernstei opened on Oct 23, 2023

autoparallelized wfl is slower than GNU parallel.

Status: Open.

#266In libAtoms/workflow;

· jungsdao opened on Sep 26, 2023