changelog.md

Changelog

All notable changes to this project will be documented in this file. Dates are displayed in UTC.

v1.3.1

11 September 2024

• Fix model detail pages for models with array of training sets and non-string notes in YAML metadata #138
• Move element-projected convex hull distance errors to model detail pages #137
• Show single-model energy parity plots on model detail pages #136
• fix pkg unnecessarily pinning numpy>2 8eb916b
• fix errors in eda_wbm.py c1f34da
• fix /data page MP/WBM element count ptable heatmaps 1ebad52

v1.3.0

6 September 2024

• Add metrics table download buttons #135
• Restore MPTrj EDA to working order #130
• Refactor model preds loading to use new required pred_col key in YAML metadata files #134
• Orb models #133
• Allow multiple training sets per model in YAML metadata #132
• Correct batch_size of SevenNet-0 #129
• Test more plotting scripts in CI #127
• Add individual model detail pages #126
• Working save trajectory code with energies also being saved for test mace. #123
• Type hint optimizer and filter in test_mace and test_7net correctly, fix pickled PatchedPhaseDiagram and compile_wbm_test_set.py #122
• data.py add ase_atoms_(to|from)_zip #120
• Test mace_mp_0b #119
• Update the function names for wren utils given breaking changes in Aviary #117
• Update table caption for landing page #116
• Add n_estimators to model_metadata.yml #115
• Refactor Files, DataFiles and PredFiles to be StrEnums #114
• Type hint optimizer and filter in test_mace and test_7net correctly, fix pickled PatchedPhaseDiagram and compile_wbm_test_set.py (#122) #121
• fix site build error 4d3d33f
• fix metrics table proprietary models toggle 69f25b4
• access pymatviz.io.save_fig from namespace db20338
• add data-sort-value attr to metrics table cells in "model params" and c989f48
• fix typos, bump min pymatviz==0.10.1, bump ruff and fix errors 442abf9
• fix ModelCard not handling multiple training sets correctly a2e4c94

v1.2.0

15 July 2024

• add SevenNet to Matbench Discovery leaderboard #112
• Update mace description #113
• Add new /models/mace page with formation energy and raw energy parity plots #111
• Migrate Key enum to use pymatviz.enums.Key #110
• Add MatterSim predictions #104
• fix: CHGNet MPtrj training set now published and widely used. #107
• Fix figs/e-form-parity-models showing convex hull distance instead of formation energy R² in subplot titles #106
• fix: changes to wrenformer test script #105
• refactor eda_mp_trj.py using pymatviz.plot_histogram b10e608
• make slurm_submit() time and account optional 604cb04
• fix dead links 02b2657

v1.1.2

30 May 2024

• Add pyright pre-commit hook and fix possibly unbound variables #93
• Fix landing page vs model page metrics mismatch #92
• Fill 3% missing MACE preds #90
• doc: add prototype description #89
• Rough solution to recreating plots for unique proto set #88
• Pass preds rather than err to v-plots #87
• Extend model metadata schema #86
• Model metadata schema validation #85
• Add GNoME model #84
• Fix test scripts raising wandb.Table AssertionError: columns argument expects list of strings or ints #82
• Fix landing page vs model page metrics mismatch (#92) #91
• fix CaptionedMetricsTable proprietary models toggle 64e97af
• hide test_set_std_key from <Select /> in Per-Element Model Error Heatmaps on /models page 07555b5
• fix pymatviz bin_df_cols util imports + ruff fixes + bump site deps a3b4362
• bump ruff target-version = "py311" e8a4444
• add module doc string with installation instructions to train_mace.py 29eecf2
• plot script fixes 202a305
• change TL;DR to MP non-endorsement disclaimer 016e71f
• fix and unignore ruff DTZ005 FBT001 FBT002 0249327
• fix email and MP DB version used for convex hull construction in list of WBM processing steps 1cc9fe6
• fix model stats JSON export in compile_model_stats.py and use model-stats-uniq-protos.json on landing page to match metrics table 4d40cd6
• bump ruff pre-commit to 0.3.0 + auto-fixes 71a5edc
• fix metrics-table horizontal scrolling a5a7bda
• fix copy-paste error of trained_by section in gnome.yml 0ade5d6

v1.1.1

28 January 2024

• Fix failing pkg_is_editable check in PyPI release #78

v1.1.0

25 January 2024

• Add metrics analysis excluding WBM materials with duplicate/MP-matching structure prototype #75
• Define StrEnums Key and Task for consistent + easily updatable dataframe columns #74
• Rerun M3GNet with new ASE FrechetCellFilter (prev ExpCellFilter) #72
• Rerun CHGNet with new ASE FrechetCellFilter (prev ExpCellFilter) #71
• Add flags to CHGNet and MACE test scripts to run in static mode (no relaxation) #70
• UMAP visualization of MP and WBM data #65
• More extensive MP/WBM data analysis for site and SI #64
• add task_id, calc_id, ionic_step metadata to atoms.info #63
• Fix missing stress unit conversion (kBar->eV/A^3) in json_to_extxyz.py #61
• Make distinction between training set n_structures and n_materials for models trained on DFT trajectories #60
• Update figures to latest MACE checkpoint #59
• Re-test CHGNet v0.3.0 #58
• Add train_mace.py for easier reproducibility #52
• Update MACE results #54
• create DATA_DIR and co in PKG_DIR (not /site-packages) if MBD not installed in editable mode (closes #25) #25
• fix outdated pandas checksums in #66
• fix dead pymatgen doc links (closes #55) #55
• clarify element-errors-ptable-heatmap.svelte normalized checkbox purpose 1f69374
• change ModelCard heading color scale from PuOr to Cividis 2fcf6c2
• tweak WBM formation energy and convex hull distance histograms 1098aa6
• remove df_to_pdf and normalize_and_crop_pdf from matbench_discovery/plots.py 071174a
• add color bar labels to MP/WBM/MPtrj ptable element occurrence heatmaps e7d57ee
• add site/src/figs/mp-vs-mp-trj-vs-wbm-arity-hist.svelte and site/src/figs/mp-trj-n-sites-hist.svelte to /data page 46366d1
• link MPtrj dataset from /contribute page "Direct Download" section db999fd
• add figshare article link to /contribute page df4f827
• change scatter_hull_dist_models colorscale (turbo->PuOr) to improve outlier visibility on dark bg 467d777
• add toggle to switch between formation energy and convex hull distance in scripts/scatter_energy_models.py 82d07f1
• eda_mp_trj.py add code for mp-trj-forces-ptable-hists.pdf showing the distribution of forces for each element in the periodic table 62a6458
• fix trainable params in test_m3gnet.py e203f8f
• make landing page best model report dynamic 2f4c33a
• add 2023-03-16-all-mp-tasks.zip figshare url 9376630
• fix plot function cumulative_metrics() when 'RMSE' in metrics 71d77f4
• use SymLogNorm for MP+WBM+MPtrj ptable element count heatmaps f959ee8
• add per-element MPtrj magmom ptable histogram 13cbb90
• update email address, rename (fetch_process_wbm_dataset->compile_wbm_test_set).py d221cee
• fix wrong MPtrj training_set URL in chgnet, mace, alignn_ff metadata.yml 5697156
• preprint restore abstract dc81813
• fix preprint/+page.md missing figure refs and accidentally deleted MetricsTable glossary ccd4000
• fix ptable_heatmap_plotly precision keyword renamed to fmt 4ce353b
• mv site/src/routes/(about-the-data->data) 6f06b4c
• document both MACE checkpoints tested and update the checkpoint on figshare to the one used for MBD v1 submission 5d28a57

v1.0.0

13 September 2023

• Update site to match arXiv #51
• Add MEGNet RS2RE to UIP->MEGNet comparison #50
• Add training set URLs in ModelCard and show training set size in metrics tables #49
• Add ALIGNN FF #47
• Add MACE #48
• v0.1.5 #44
• train_alignn.py add wandb tracking and avoid POSCARs on disk #45
• fix lib/References.svelte mixing authors and titles on page reloads 3aad858
• use bin counts directly (no KDE) in hull dist density scatter plot 5df80ef
• add join_mace_results.py eb11ab0
• use different line styles for models in cumulative-precision-recall.svelte plot 7bd2038
• color hull distance scatter plots by density afe6ce9
• use same colors, line styles and markers for a given model across plots d9bb043
• fix per-model KDE in scatter_e_above_hull_models.py, add color bar since color value is now meaningful 13b1173
• add marginal hull distribution along rolling_mae_vs_hull_dist_models plot top edge e7f9fe8
• delete outdated 'from matbench_discovery import DEBUG' a9386fb
• add @pbenner to citation.cff, /models page add color bar for ModelCard bg color 5f59a90
• fix tests/test_models.py::test_model_dirs_have_metadata - AssertionError: Missing metadata file: /home/runner/work/matbench-discovery/matbench-discovery/models/alignn_ff/metadata.yml 50f5821
• fix bad column name in join_mace_results.py d7f300b
• add scripts/model_figs/update_all_model_figs.py 6696d22

v0.1.5

7 July 2023

• v0.1.5 #44
• [pre-commit.ci] pre-commit autoupdate #42
• Update site to show ALIGNN results #38
• ALIGNN test on WBM data #37
• Add PDF versions of all SI figures #36
• Display largest-error-scatter-select.svelte in /si #35
• Fix KeyError('wyckoff_spglib') in fetch_process_wbm_dataset.py #34
• Fix compute_struct_fingerprints.py: cannot insert material_id, already exists #31
• Fix fetch_process_wbm_dataset.py unnecessarily loading WBM initial structures from disk #29
• Fix loading 2023-02-07-ppd-mp.pkl.gz #26
• Fix downloading compressed Figshare data #21
• Run scripts in CI #19
• Prompt to download missing data files #15
• Add upload_to_figshare.py and replace local data-loading with cached Figshare downloads #13
• DRY workflows #8
• Add Files, DataFiles and PredFiles classes in matbench_discovery/data.py #7
• fix path issues and using JSON pandas reader for CSV files in train_(cgcnn|wrenformer).py (closes #43) #43
• Fix KeyError('wyckoff_spglib') in fetch_process_wbm_dataset.py (#34) #32 #33
• Fix compute_struct_fingerprints.py: cannot insert material_id, already exists (#31) #30
• Fix fetch_process_wbm_dataset.py unnecessarily loading WBM initial structures from disk (#29) #28
• fix AttributeError: 'float' object has no attribute 'split' in fetch_process_wbm_dataset.py (closes #27) #27
• Fix loading 2023-02-07-ppd-mp.pkl.gz (#26) #23
• Fix downloading compressed Figshare data (#21) #20 #17
• Run scripts in CI (#19) #16
• Prompt to download missing data files (#15) #14 #14
• Add upload_to_figshare.py and replace local data-loading with cached Figshare downloads (#13) #10 #12 #11
• support model_name as array in metadata.yml files to share metadata between multiple types of a model c8eaebd
• include legacy MP energy corrections in data/wbm/2022-10-19-wbm-summary.csv, use them to remove old and apply new corrections in test_megnet.py 8166801
• fix join_chgnet_results.py by removing code to apply MP2020 corrections 01658ad
• add columns wyckoff_spglib and spacegroup_symbol to data/mp/2023-01-10-mp-energies.csv 01e88f0
• add model metrics table when only validating the 10k most stable predictions for each model c4ca186
• run model combos (m3gnet|chgnet)+megnet through test_megnet.py fbe847b
• split analyze_model_failure_cases.py into two scripts, new one is analyze_elements.py 0fad3bd
• add scatter plot of largest errors averaged over models vs DFT hull distance 457abf0
• add scripts/compute_struct_fingerprints.py to generate matminer SiteStats fingerprints for all MP+WBM structures 7946b5e
• split model run times into train and test contribs b8a18d8
• add models/chgnet/{test_chgnet,join_m3gnet_results}.py da39074
• git surgery purging all large CSV files from repo history 4a90dee
• add scripts/compute_projections.py eec1cb4
• make horizontal versions of roc-models-2x4.pdf and model-run-times-bar.pdf 551050e
• add changelog.md 0621282
• add models/chgnet/ctk_struct_traj.py and models/wrenformer/analyze_wrenformer.py c9fed5a
• add data/mp/get_mp_traj.py to save a snapshot of all MP ionic steps on 2023-03-15 to be released as MBD canonical training set 76647e3
• move load_df_wbm_preds+PredFiles from matbench_discovery/{data->preds}.py 387184c
• add site/src/figs/(largest-fp-diff-each-error-models|largest-each-errors-fp-diff-models).svelte 4b6e83a
• move /paper/preprint to /paper 8a0c3bb
• add global STABILITY_THRESHOLD to consistently parametrize across the codebase when materials count as thermodynamically stable 70b2b1d
• plot easy vs hard structures (for all models) norm of SiteStats fingerprint difference before/after relaxation a6bfa74
• add missing doc strings 1ae72c0
• fix direct data file download URLs on /contribute page 83736ad
• add git submodule paper to prepare journal submission in separate repo 3ac72e6
• add figs/cumulative-mae-rmse.svelte displayed in /si 8798786
• rename ElemCountInset to PtableInset and add props precision, show_percent, unit abfc0ac
• add scripts/ctk_structure_viewer.py fa1a439
• +layout.svelte add <svelte:head> with <title> and <meta description> 5d38918
• refactor data loading in model test scripts d564ade
• add CmdPalette invoked with cmd+k for keyboard-only site navigation 59010fa
• improve preprint results + discussion wording d27f1c4
• fix outdated numbers in data/wbm/readme.md 79c8042
• change SI plot of largest model errors: Predicted vs. DFT hull distance colored by model disagreement a5b3211
• show figs/element-prevalence-vs-error.svelte on /si page 6771462
• rm frontmatter.yml after consolidating with citation.cff 228be00
• rename data/wbm/(analysis->eda).py 0f2410d
• make wide tables horizontally scrollable on mobile screens fc20ccf
• toggle site tips on cmd+j, update deps, tweak copy (abstract, metrics-table-first-10k, readme) 137c414
• add date_published field to model metadata cddda31
• fix /contribute dfa6c24
• allow toggling MP+WBM element prevalence ptable heat maps between count modes 'occurrence' and 'composition' 1fe5bcb
• add material_id to figs/mp-elemental-ref-energies.svelte hover tooltip c87f0b2
• bump @rollup/plugin-yaml to v4.1 and refactor citation.cff import using new extensions option cc08c78
• tweak contributing guide b3ea8d3
• upload @pbenner's ALIGNN checkpoint to Figshare and link from models/alignn/readme.md da56377
• start preprint fd8355d
• rename pages /about-test-test-set to /about-the-data and /how-to-contribute to /contribute e41ca32

v0.1.4

19 June 2023

• Add WBM element heatmap to site and data/wbm/readme.md #6
• doc: remove reference to alignn #4
• Initial PyPI release preparation #5
• Start work on website to host docs and display interactive leaderboard #3
• move m3gnet formation energy corrections to join_m3gnet_results.py 248a79b
• generate MEGNet formation energy preds for M3GNet-relaxed structures in join_m3gnet_results.py e526e62
• merge load_model_preds() into load_df_wbm_with_preds() and pass through **kwargs to pandas reader 1681c38
• add SI discussion on 'WBM Batch Robustness as a Measure of Extrapolation Prowess' 705e0d0
• add descriptions to all model metadata.yml 4013bb1
• make metrics-table sortable with svelte-zoo action 13746f4
• initial commit for paper cd4b90f
• add stable_metrics() to matbench_discovery/energy.py (formerly part of hist_classified_stable_vs_hull_dist() which gets a big refactor) f0363b4
• fix WBM e_above_convex_hull values w.r.t. MP PPD 5dae951
• add matbench_discovery/metrics.py to centralize computing metrics for plotting scripts 500e670
• add 2023-01-25-rolling-mae-vs-hull-dist-models.svelte 9fed210
• add data/wbm/fetch_process_wbm_dataset.py 6ac75aa
• extract ModelCard component from page /models f5c3e37
• add test_hist_classified_stable_as_func_of_hull_dist() c855e51
• add site/src/figs/2023-02-01-mp-elemental-ref-energies.svelte generated in data/wbm/analysis.py 9f43711
• allow multiple models per metadata.yml file, add models M3GNet + MEGNet and CGCNN+P to respective model cards 24f6868
• refactor cumulative_clf_metric()->cumulative_precision_recall() to plot both prec and recall for all models 4972c01
• remove svelte config prerender.handleHttpError: warn (site now builds error free) f84171b
• add mdsvex custom img component 2f6fae3
• add site/src/routes/paper/iclr-ml4mat/+page.md 32ed170
• add /models page to site f28cc6d
• add kwarg metrics=("Precision", "Recall") to cumulative_precision_recall() 4cf5028
• support plotly backend in rolling_mae_vs_hull_dist() fbf6a02
• refactor plot func hist_classified_stable_as_func_of_hull_dist() 967b482
• initial commit a111222
• add new module matbench_discovery/data.py with func load_wbm() 0773112
• add models/cgcnn/{slurm_train_cgcnn_ensemble,use_cgcnn_ensemble}.py a2e3f46
• breaking add e_form_per_atm cutoff of +/- 5 eV/atom to WBM test set in fetch_process_wbm_dataset.py 827c543
• extract plot func rolling_mae_vs_hull_dist() from rolling MAE plot scripts 8d65a7a
• fix WBM index mismatch between CSEs and summary 20080b5
• refactor rolling_mae_vs_hull_dist() to support plotting multiple lines at once 1b7f056
• upgrade /models page with sorting and reporting model metrics (MAE, R2, Recall, ...) and stats (run time, date added, ...) 8079ca1
• add backend=plotly | matplotlib to hist_classified_stable_vs_hull_dist() 0fb7550
• add route /about-the-test-set/tmi to display per-batch and per-arity WBM element counts 5d98946
• add classify_stable() in matbench_discovery/energy.py d593ae2
• add wandb.log scatter-parity plot in test_{cgcnn,wrenformer}.py 255429a
• add slurm_submit_python() in new module mb_discovery/slurm.py 97c6949
• use stable_metrics() from matbench_discovery.energy in scripts/compile_metrics.py and update site/src/routes/models/2023-01-23-model-stats.json 75fc095
• add MP (train set) elem count heatmap for comparison with WBM (test set) heatmap 3130c89
• crop WBM data to formation energy cutoff of +/-5 eV/atom (drops 524 materials, 502 below -5, 22 above +5) ad8349b
• add ml_stability/m3gnet/slurm_array_m3gnet_relax_wbm.py 1e96458
• rename plot func precision_recall_vs_calc_count() to cumulative_clf_metric() that plots single metric at a time 86f85f3
• fix scripts/hist_classified_stable_vs_hull_dist_models.py 4ae422d
• add models/bowsr/slurm_array_bowsr_megnet_relax_wbm.py e6bf955
• fix scripts/prc_roc_curves_models.py and roc-models.svelte fig a42472c
• add 2023-01-26-model-run-times-pie.svelte to /models page (from scripts/compile_metrics.py) 0b8426a
• add test_precision_recall_vs_calc_count() e54a8c6
• add mb_discovery/build_phase_diagram.py 42a7909
• fix legend/subplot titles in scripts/scatter_e_above_hull_models.py 2f795f7
• add precision_recall_vs_calc_count() to plot_funcs.py extracted from plot_scripts/precision_recall_vs_calc_count.py 7ed1b09
• provisionally last set of fixes/refactors to data/wbm/fetch_process_wbm_dataset.py 4936079
• add 2023-01-18-e-form-scatter-models.png to paper d1751a3
• remove kwarg stability_crit from hist_classified_stable_vs_hull_dist() and cumulative_clf_metric() c5d3496
• add plot_scripts/all_models_scatter.py 0236c36
• add scripts/difficult_structures.py db34c09
• make 2nd arg elemental_ref_entries to get_form_energy_per_atom() optional 2517855
• fix load_train_test() caching all data versions to same directory 5084886
• add citation.cff, add step-by-step guide for adding new models to the leaderboard to site/src/routes/how-to-contribute/+page.md 4121f49
• fix voronoi RF metadata.yml 387722a
• add slurm submit and wandb logging to train_voronoi_rf.py 6e58a1b
• eda_wbm_pre_vs_post_m3gnet_relaxation.py add code for 2 new plots bf36e42
• SSoT for projects URLs in site/package.json a4b37a3
• add scripts/roc_models.py 32a02d8
• add rolling_accuracy kwarg and doc str to hist_classified_stable_as_func_of_hull_dist() 9c6d61c
• add scripts/metrics_table.py 20ef518
• add data/wbm/compare_cse_vs_ce_mp_2020_corrections.py c1e55e1
• add code to generate hist_classify_stable_as_func_of_hull_dist at end of ml_stability/m3gnet/m3gnet_relax_wbm.py 383b8f4
• add kwarg show_dft_acc=False to rolling_mae_vs_hull_dist() 9aebb08
• split model pred loading from CSV into new module matbench_discovery/preds.py 0e9e5dc
• add structure perturbation to train_cgcnn.py 6dd4398
• move mb_discovery/{energy/init.py -> energy.py} and add tests/test_energy.py aec9933
• make model switching easy in hist_classified_stable_as_func_of_hull_dist_batches.py c487910
• convert old data and plot file paths from rhys to new repo e61c8c7
• add write_html() and write test for it 7a642d7
• return slurm environment variables from slurm_submit_python() 444fb7f
• add data/2022-09-19-wbm-formation-energy+wyckoff.csv 50b5f28
• add cumulative F1 score to cumulative precision recall plot 6e36278
• compare IS2RE and RS2RE energies in eda_wbm_pre_vs_post_m3gnet_relaxation.py 90e1b89
• refactor models/wrenformer/{mp,m3gnet_train_set}/slurm_submit.py to use slurm_submit_python() a19ca5d
• don't hydrate pseudo-relaxed structures in join_{bowsr,m3gnet}_results.py 2073300
• append '-debug' to job_name if debugging automatically f9c348c
• add models/megnet/slurm_array_megnet_wbm.py ffa075e
• add models/bowsr/join_bowsr_results.py e7f4582
• add mb_discovery/energy/slurm_e_above_hull.py 4f6d853
• more refactors in precision_recall_vs_calc_count.py and moving_hull_dist_mae_compare_models.py 8daf748
• add ml_stability/pre-vs-post-m3gnet-relaxation.py 68a370a
• add site Footer, add next/prev page links (with wrap-around) 98a4289
• rename job_id->slurm_job_id in wandb run.config, rename 2022-08-16-m3gnet-wbm-relax-results-IS2RE.json.gz to 2022-08-16-m3gnet-wbm-IS2RE.json.gz 0473994
• update all figures with M3GNet + MEGNet and CGCNN=P results f9d4d04
• migrate setup.py to pyproject.toml 81dc5f0
• rename project from ml-stability to matbench-discovery 7c30b09
• make PNG of WBM e_form hist in data/wbm/readme.md interactive plotly figure 9223c75
• fix misnamed variable in rolling_mae_vs_hull_dist() e_above_hull_pred->e_above_hull_error f5057ac
• compare_cse_vs_ce_mp_2020_corrections.py code for materialsproject/pymatgen#2730 6101995
• add mb_discovery/wrenformer/{mp,m3gnet_train_set} 3d42214
• add wandb scatter plot logging to slurm_array_megnet_wbm.py fed968f
• add m3gnet to precision_recall_vs_calc_count.py script and save output pdf e776882
• add code to run test_cgcnn.py with task_type=RS2RE a2a99f2
• fix recursion error when saving voronoi-tesselation to JSON 38a9d7a
• rename load_wbm() -> load_train_test() and add ability to download MP training files too 811f581
• add tests/test_models.py ae020a7
• rename enrichment factor to DAF (discovery acceleration factor) 1ee98fe
• pnpm add -D katex remark-math for equation support in docs 18be9dc
• merge all /api/* routes into single page /api 2908fdf
• add wandb_log_scatter() to plots.py, use in test_{wrenformer,cgcnn,megnet} 65172ff
• move model run/eval scripts from mb_discovery/ to new dir models/ 89976c4
• add usage example code fence and WBM summary column glossary to how-to-use/+page.svx 5405005
• add kwarg intersect_lines: str | Sequence[str] = () to precision_recall_vs_calc_count() 39fa65a
• refactor hist_clf_vary.py d5422bd
• add models/voronoi/join_voronoi_features.py b3c3aba
• add models/voronoi/train_voronoi_rf.py 65d1b54
• file tables and improved wording in data/wbm/readme.md d491439
• mv {mb->matbench}_discovery 9fdab8c
• update all plot scripts to use new 2022-10-19-wbm-summary.csv 8d9e346
• improve test_slurm_submit(), add tests/test_init.py da2337a
• drop trajectories when joining slurm array m3gnet results c3c084b
• add aflow wyckoff labels to 2022-10-19-wbm-summary.csv 6450ebb
• add scripts/hist_classified_stable_vs_hull_dist_models.py 6030ef3
• add scripts/update_wandb_runs.py 2779538
• add figures/2022-11-17-m3gnet-wbm-hull-dist-hist-batches.pdf de61b89
• lower dft accuracy cone in hist_classified_stable_vs_hull_dist() 8777870
• add test_rolling_mae_vs_hull_dist() to test_plot_funcs.py 17df9d0
• create no-structure CSVs of m3gnet and bowsr-megnet preds for faster loading used in load_df_wbm_with_preds() 63b14aa
• add slurm_submit_python() to use_cgcnn_ensemble.py and use_wrenformer_ensemble.py 5d9a3b2
• add models/voronoi/featurize_mp_wbm.py 6932567
• add slurm_submit_python() to featurize_mp_wbm.py 784ee96
• make slurm_submit_python() kwargs partition, account non-optional d6c9a42
• record numpy + pytorch versions in train/test scripts 7988f52
• slurm_submit() accept strings for slurm_flags, return timelimit, slurm_flags, pre_cmd as part of slurm_vars 3a0173b
• change plotly template to plotly_dark 856c173
• add GH actions that run pytest and markdown-link-check in CI 92451da
• rename e_above_mp_hull->e_above_hull_mp f25d91f
• centralize plot defaults into mb_discovery/plot_scripts/init.py f1cc667
• auto-regenerate API docs on production builds 9a59191
• add df metadata to slurm_array_{m3gnet,bowsr}_wbm.py run_params f127a9e
• set isort known_third_party = wandb da42037
• wrap bowsr.optimize() in try/except 8219c43
• more refactoring of rhys plotting scripts for clearer variable names a16b46a
• fix models/bowsr/test_bowsr.py passing unrelaxed, not bowsr-relaxed structure to megnet 0a2284a
• add m3gnet and bowsr-megnet to plot moving_hull_dist_mae_compare_models.py 0ea1ff3
• add m3gnet/plots/2022-08-16-m3gnet-wbm-hull-dist-hist.pdf f50e1b3
• fix models/voronoi/featurize_mp_wbm.py featurizer.set_n_jobs(1) 8508c38
• fix landing page clf metrics plot not applying inline styles 89a33b3
• update wrenformer preds CSV path 612d308
• fix slurm_array_m3gnet_relax_wbm.py wandb project m3gnet->matbench-discovery ba932c2
• matbench_discovery/plot_scripts/{moving_hull_dist_mae_compare_models -> rollng_mae_vs_hull_dist_all_models}.py b292e9b
• rename data files -all-mp-.../-mp-all-... to just -mp- 9a41f7b
• add task_type variable to toggle between relaxing initial and final WBM structures in slurm_array_m3gnet_relax_wbm.py 7006822
• fix predict_from_wandb_checkpoints() didn't return ensemble_metrics due to missing target_col 5804d13
• mkdir data/mp and move some PPD pickles and MP CSEs in there 8a8aac6
• fix bad import in train_cgcnn 1859e85
• matbench_discovery/init.py define CHECKPOINT_DIR = f"{ROOT}/wandb/checkpoints" 4f1e5b6
• add ml_stability/m3gnet/plots/2022-08-02-m3gnet-wbm-hull-dist-hist.pdf 1c3cc92
• slurm_submit_python() print sbatch command at submit time and in slurm job 7b0918a
• remove wandb.login() calls, seems enough to do it once when initially running on new machine bac8551
• replace figshare wbm-steps-summary.csv imports with data/wbm/2022-10-19-wbm-summary.csv 73655f6
• mv matbench_discovery/plot_scripts -> scripts 5860a5e
• migrate matbench_discovery/build_phase_diagram.py to new data/wbm/2022-10-19-wbm-cses+init-structs.json.bz2 f5e755e
• fix path issue on case-sensitive file systems 5e9f5df
• rename col e_above_{->mp_}hull in data/2022-06-11-from-rhys/wbm-e-above-mp-hull.csv 105e468
• fill readme with project goals c369d18
• improve package structure 2be7bc3
• more code clean up b957855
• rename hist_classified_stable_as_func_of_hull_dist() to hist_classified_stable_vs_hull_dist() 24cab3d
• set python_requires>=3.9 so we can use | operator for dict merge 03c6694
• git rm --cached -r data/2022-06-11-from-rhys/ 44d5133
• add test dep pytest-markdown-docs to test python code fences in markdown/svx docs 359dfae
• slurm_submit_python() don't print cmd if running slurm interactively 3b2be74
• mv ml_stability/{stability_plot_scripts->plots} c2a45b3
• update file paths to CSV files in data/2022-06-11-from-rhys/ a9645b7
• remove figures/ dir bf7f53a
• tweak plt.rc params 1fb2149
• dissolve dir models/wrenformer/m3gnet_train_set 8acba18
• big file rename: all model scripts now named train|test_{model_name}.py 06911dc
• add several new figures 88dd6b4
• data/2022-06-11-from-rhys/process_wbm_cleaned.py add warning about baked-in energy corrections in rhys' ComputedStructureEntries e5b099c
• improve readability of moving MAE scripts e13d624