Milestones
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Consolidation release. core: SCF, NSCF and phonon recommendations, initial AiiDA integration, AiiDA-based and non-AiiDA post-processing, initial VASP workflows. data: sub-datasets across simulation codes (QE, VASP), functionals (PBE, PBEsol) and pseudopotential libraries (SSSP, PseudoDojo, VASP). ml: models and transfer-learning workflows across codes, functionals and pseudopotential libraries. Tracked in stfc/goldilocks-core#110.
Due by September 30, 2027core: initial support for VASP-related recommendation workflows. data: initial VASP datasets and comparison with Quantum ESPRESSO results. ml: transfer-learning workflows between Quantum ESPRESSO and VASP. Tracked in stfc/goldilocks-core#110.
Due by August 31, 2027core: post-processing for completed calculations and AiiDA-based results analysis. data: structured post-processing outputs and analysis examples. ml: workflows for incorporating post-processed results into model evaluation. Tracked in stfc/goldilocks-core#110.
Due by July 31, 2027core: initial interface for using Goldilocks recommendations within AiiDA workflows. data: AiiDA-compatible calculation records and provenance examples. ml: workflows for using AiiDA-collected results in model evaluation and refinement. Tracked in stfc/goldilocks-core#110.
Due by June 30, 2027core: phonon calculation input recommendation. data: representative phonon calculation data and validation examples. ml: initial workflows or models for phonon-related recommendation tasks. Tracked in stfc/goldilocks-core#110.
Due by May 31, 2027core: NSCF input recommendation and input generation. data: representative NSCF calculation data and validation examples. ml: initial workflows for NSCF-related recommendation tasks. Tracked in stfc/goldilocks-core#110.
Due by April 30, 2027Consolidation release. core: SCF for bulk, bulk supercells, magnetic materials, molecules, slabs and DFT+U, plus a wizard-style CLI and an initial web interface. data: generated and curated sub-datasets for all of the above. ml: models for k-point recommendation, metallicity classification, magnetic/non-magnetic classification and DFT+U recommendation. Tracked in stfc/goldilocks-core#110.
Due by March 31, 2027core: SCF input recommendation for slab systems and DFT+U-related input recommendation. data: slab and DFT+U subset datasets. ml: initial models or protocols for slab k-point recommendation and DFT+U recommendation, informed by https://doi.org/10.1038/s41524-024-01501-5. Tracked in stfc/goldilocks-core#110.
Due by February 28, 2027core: SCF input recommendation for molecular systems. data: molecular systems subset dataset. ml: initial models or validation workflows for molecular-system recommendations. Tracked in stfc/goldilocks-core#110.
Due by December 31, 2026core: initial support for magnetic SCF calculations. data: magnetic materials subset dataset. ml: magnetic/non-magnetic classification. Tracked in stfc/goldilocks-core#110.
Due by November 30, 2026core: SCF input recommendation for bulk supercell systems. data: bulk supercell subset dataset. ml: k-mesh prediction for bulk supercells. Tracked in stfc/goldilocks-core#110.
Due by October 31, 2026First release. core: k-point prediction, pseudopotential recommendation, XC selection, wfc/rho cutoffs, QE input generation, CLI, initial GUI prototype, agent-assisted mode. data: reproducible QE SCF data generation protocol, initial database analysis workflows. ml: reusable training/evaluation protocols, k-index prediction, metallicity classification. Tracked in stfc/goldilocks-core#110.
Due by September 30, 2026•0/2 issues closed