From 932e13d91683e80ddf61460e330ff70de1a59a3d Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 13 Sep 2023 16:28:09 +0200 Subject: [PATCH] v1.0.0 --- .pre-commit-config.yaml | 10 +++++----- changelog.md | 25 +++++++++++++++++++++++++ pyproject.toml | 2 +- site/package.json | 22 +++++++++++----------- 4 files changed, 42 insertions(+), 17 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index c91e4aca..8e309d56 100644 --- a/.pre-commit-config.yaml +++ b/.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] diff --git a/changelog.md b/changelog.md index ba7c2157..4d4ffeb4 100644 --- a/changelog.md +++ b/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 diff --git a/pyproject.toml b/pyproject.toml index 3fd6655a..22915170 100644 --- a/pyproject.toml +++ b/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" diff --git a/site/package.json b/site/package.json index 689bc9fd..8c0c285e 100644 --- a/site/package.json +++ b/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"