v1.0.0

Author: janosh

.pre-commit-config.yaml

@@ -7,13 +7,13 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.0.284
+    rev: v0.0.289
     hooks:
       - id: ruff
         args: [--fix]
 
   - repo: https://github.com/psf/black
-    rev: 23.7.0
+    rev: 23.9.1
     hooks:
       - id: black
 
@@ -34,7 +34,7 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.5.0
+    rev: v1.5.1
     hooks:
       - id: mypy
         additional_dependencies: [types-pyyaml, types-requests]
@@ -49,7 +49,7 @@ repos:
         args: [--ignore-words-list, "nd,te,fpr"]
 
   - repo: https://github.com/pre-commit/mirrors-prettier
-    rev: v3.0.1
+    rev: v3.0.3
     hooks:
       - id: prettier
         args: [--write] # edit files in-place
@@ -60,7 +60,7 @@ repos:
         exclude: ^(site/src/figs/.+\.svelte|data/wbm/20.+\..+|site/src/routes/.+\.(yaml|json)|changelog.md)$
 
   - repo: https://github.com/pre-commit/mirrors-eslint
-    rev: v8.47.0
+    rev: v8.49.0
     hooks:
       - id: eslint
         types: [file]

changelog.md

@@ -2,6 +2,31 @@
 
 All notable changes to this project will be documented in this file. Dates are displayed in UTC.
 
+### [v1.0.0](https://github.com/janosh/matbench-discovery/compare/v0.1.5...v1.0.0)
+
+> 13 September 2023
+
+- Update site to match arXiv [`#51`](https://github.com/janosh/matbench-discovery/pull/51)
+- Add MEGNet RS2RE to UIP->MEGNet comparison [`#50`](https://github.com/janosh/matbench-discovery/pull/50)
+- Add training set URLs in ModelCard and show training set size in metrics tables [`#49`](https://github.com/janosh/matbench-discovery/pull/49)
+- Add ALIGNN FF [`#47`](https://github.com/janosh/matbench-discovery/pull/47)
+- Add MACE [`#48`](https://github.com/janosh/matbench-discovery/pull/48)
+- v0.1.5 [`#44`](https://github.com/janosh/matbench-discovery/pull/44)
+- `train_alignn.py` add `wandb` tracking and avoid POSCARs on disk [`#45`](https://github.com/janosh/matbench-discovery/pull/45)
+- fix lib/References.svelte mixing authors and titles on page reloads [`3aad858`](https://github.com/janosh/matbench-discovery/commit/3aad8582be68e2b40c8ecea6279e45e10ce69db8)
+- use bin counts directly (no KDE) in hull dist density scatter plot [`5df80ef`](https://github.com/janosh/matbench-discovery/commit/5df80efbc23541d38f9f300256cc30d92c61cbce)
+- add join_mace_results.py [`eb11ab0`](https://github.com/janosh/matbench-discovery/commit/eb11ab0acdf1f6c25563716af33623d76417610f)
+- use different line styles for models in cumulative-precision-recall.svelte plot [`7bd2038`](https://github.com/janosh/matbench-discovery/commit/7bd20386083c119f462dd66b7a3f1732e3ac9e78)
+- color hull distance scatter plots by density [`afe6ce9`](https://github.com/janosh/matbench-discovery/commit/afe6ce9aafee8ba4b897ffbf9b2857760a59407f)
+- use same colors, line styles and markers for a given model across plots [`d9bb043`](https://github.com/janosh/matbench-discovery/commit/d9bb043f21961f958f0858fa71af86b50a0debcc)
+- fix per-model KDE in scatter_e_above_hull_models.py, add color bar since color value is now meaningful [`13b1173`](https://github.com/janosh/matbench-discovery/commit/13b1173cb54876cf56a6267723e7bf6b04ff6a69)
+- add marginal hull distribution along rolling_mae_vs_hull_dist_models plot top edge [`e7f9fe8`](https://github.com/janosh/matbench-discovery/commit/e7f9fe8fd4f170ffa3aecfc6e1d112ed21546758)
+- delete outdated 'from matbench_discovery import DEBUG' [`a9386fb`](https://github.com/janosh/matbench-discovery/commit/a9386fb3549cef417fe34809280cbe937eefdd95)
+- add @pbenner to citation.cff, /models page add color bar for ModelCard bg color [`5f59a90`](https://github.com/janosh/matbench-discovery/commit/5f59a9090febc8870314e1694f328a95af501a2b)
+- 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`](https://github.com/janosh/matbench-discovery/commit/50f5821f2bbea0dbc58c7a6bf16329447cad1e62)
+- fix bad column name in join_mace_results.py [`d7f300b`](https://github.com/janosh/matbench-discovery/commit/d7f300b8b73b9c9d7e6e2ff05945139d40420dd9)
+- add scripts/model_figs/update_all_model_figs.py [`6696d22`](https://github.com/janosh/matbench-discovery/commit/6696d22d179ad0c85b7babaebf299335501dcb3d)
+
 #### [v0.1.5](https://github.com/janosh/matbench-discovery/compare/v0.1.4...v0.1.5)
 
 > 7 July 2023

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "matbench-discovery"
-version = "0.1.5"
+version = "1.0.0"
 description = "A benchmark for machine learning energy models on inorganic crystal stability prediction from unrelaxed structures"
 authors = [{ name = "Janosh Riebesell", email = "janosh@lbl.gov" }]
 readme = "readme.md"

site/package.json

@@ -20,32 +20,32 @@
     "@iconify/svelte": "^3.1.4",
     "@rollup/plugin-yaml": "^4.1.1",
     "@sveltejs/adapter-static": "^2.0.3",
-    "@sveltejs/kit": "^1.23.0",
+    "@sveltejs/kit": "^1.25.0",
     "@sveltejs/vite-plugin-svelte": "^2.4.5",
-    "@typescript-eslint/eslint-plugin": "^6.4.1",
-    "@typescript-eslint/parser": "^6.4.1",
+    "@typescript-eslint/eslint-plugin": "^6.7.0",
+    "@typescript-eslint/parser": "^6.7.0",
     "d3-scale-chromatic": "^3.0.0",
     "elementari": "^0.2.2",
-    "eslint": "^8.48.0",
-    "eslint-plugin-svelte": "^2.33.0",
+    "eslint": "^8.49.0",
+    "eslint-plugin-svelte": "^2.33.1",
     "hastscript": "^8.0.0",
     "highlight.js": "^11.8.0",
     "js-yaml": "^4.1.0",
     "katex": "^0.16.8",
     "mdsvex": "^0.11.0",
-    "prettier": "^3.0.2",
+    "prettier": "^3.0.3",
     "prettier-plugin-svelte": "^3.0.3",
-    "rehype-autolink-headings": "^6.1.1",
+    "rehype-autolink-headings": "^7.0.0",
     "rehype-katex-svelte": "^1.2.0",
-    "rehype-slug": "^5.1.0",
+    "rehype-slug": "^6.0.0",
     "remark-math": "3.0.0",
     "svelte": "^4.2.0",
-    "svelte-check": "^3.5.0",
+    "svelte-check": "^3.5.1",
     "svelte-multiselect": "^10.1.0",
     "svelte-preprocess": "^5.0.4",
-    "svelte-toc": "^0.5.5",
+    "svelte-toc": "^0.5.6",
     "svelte-zoo": "^0.4.9",
-    "svelte2tsx": "^0.6.20",
+    "svelte2tsx": "^0.6.21",
     "tslib": "^2.6.2",
     "typescript": "5.2.2",
     "vite": "^4.4.9"