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Add safety check for number of structures needed in advance of running the workflow

enhancementNew feature or requestNew feature or request

Status: Open.

#344 In autoatml/autoplex;

· JaGeo opened on Feb 16, 2025

Issue with volume-stoichiometry regularisation scheme

bugSomething isn't workingSomething isn't working

Status: Open.

#337 In autoatml/autoplex;

· nfragapane opened on Feb 4, 2025

Identifying "run-through" unit tests

enhancementNew feature or requestNew feature or request

housekeeping

Status: Open.

#323 In autoatml/autoplex;

· QuantumChemist opened on Jan 8, 2025

Remote error in write_benchmark_*

bugSomething isn't workingSomething isn't working

phononaffects the phonon workflow onlyaffects the phonon workflow only

Status: Open.

#322 In autoatml/autoplex;

· JaGeo opened on Jan 8, 2025

Remove temporarlily added upgrade monty lines from doc-builds CI

dependenciesPull requests that update a dependency filePull requests that update a dependency file

housekeeping

Status: Open.

#316 In autoatml/autoplex;

· naik-aakash opened on Jan 4, 2025

Improve iterative phonon workflow and the output of our phonon workflow

phononaffects the phonon workflow onlyaffects the phonon workflow only

Status: Open.

#312 In autoatml/autoplex;

· JaGeo opened on Dec 29, 2024

Documentation not updated after refactoring

bugSomething isn't workingSomething isn't working

documentationImprovements or additions to documentationImprovements or additions to documentation

phononaffects the phonon workflow onlyaffects the phonon workflow only

Status: Open.

#301 In autoatml/autoplex;

· JaGeo opened on Dec 18, 2024

Enhance tests for rattled structure generation

enhancementNew feature or requestNew feature or request

help wantedExtra attention is neededExtra attention is needed

phononaffects the phonon workflow onlyaffects the phonon workflow only

Status: Open.

#299 In autoatml/autoplex;

· JaGeo opened on Dec 18, 2024

Parity plots in Log scale

enhancementNew feature or requestNew feature or request

Status: Open.

#297 In autoatml/autoplex;

· naik-aakash opened on Dec 17, 2024

In unit tests, remove mock_rss and replace it with RssMaker

Status: Open.

#293 In autoatml/autoplex;

· QuantumChemist opened on Dec 12, 2024

Change "relax_cell" to false in ML relaxation

Status: Open.

#292 In autoatml/autoplex;

· JaGeo opened on Dec 11, 2024

add atom-wise regularization parameter to vasp_ref.extxyz file

Status: Open.

#291 In autoatml/autoplex;

· QuantumChemist opened on Dec 10, 2024