Fix release CI (#122)

* update pre-commit hooks * pre-commit run --all-files * update GHA runner to macos-14 and pypa/[email protected] fixes release job, see pypa/cibuildwheel#1740
CederGroupHub · Feb 8, 2024 · 38bb60b · 38bb60b
1 parent 26dda61
commit 38bb60b
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Showing 8 changed files with 91 additions and 88 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -19,7 +19,7 @@ jobs:
  strategy:
  fail-fast: true
  matrix:
- os: [ubuntu-latest, macos-latest, windows-latest]
+ os: [ubuntu-latest, macos-14, windows-latest]
  runs-on: ${{ matrix.os }}
 
  steps:
@@ -29,7 +29,7 @@ jobs:
  - name: Set up Python
  uses: actions/setup-python@v5
  with:
- python-version: 3.9
+ python-version: "3.10"
  cache: pip
  cache-dependency-path: pyproject.toml
 
@@ -81,15 +81,15 @@ jobs:
  if: github.event_name == 'release' || (github.event_name == 'workflow_dispatch' && inputs.task == 'release')
  strategy:
  matrix:
- os: [ubuntu-latest, macos-latest, windows-latest]
+ os: [ubuntu-latest, macos-14, windows-latest]
  python-version: ["39", "310", "311"]
  runs-on: ${{ matrix.os }}
  steps:
  - name: Check out repo
  uses: actions/checkout@v4
 
  - name: Build wheels
- uses: pypa/[email protected].2
+ uses: pypa/[email protected].5
  env:
  CIBW_BUILD: cp${{ matrix.python-version }}-*
  CIBW_ARCHS_MACOS: universal2

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
@@ -4,7 +4,7 @@ default_install_hook_types: [pre-commit, commit-msg]
 
 repos:
  - repo: https://github.com/astral-sh/ruff-pre-commit
- rev: v0.1.14
+ rev: v0.2.1
  hooks:
  - id: ruff
  args: [--fix]
@@ -30,13 +30,13 @@ repos:
  args: [--check-filenames]
 
  - repo: https://github.com/kynan/nbstripout
- rev: 0.6.1
+ rev: 0.7.1
  hooks:
  - id: nbstripout
  args: [--drop-empty-cells, --keep-output]
 
  - repo: https://github.com/pre-commit/mirrors-prettier
- rev: v4.0.0-alpha.7
+ rev: v4.0.0-alpha.8
  hooks:
  - id: prettier
  args: [--write] # edit files in-place
@@ -46,7 +46,7 @@ repos:
  - svelte
 
  - repo: https://github.com/pre-commit/mirrors-eslint
- rev: v9.0.0-alpha.1
+ rev: v9.0.0-alpha.2
  hooks:
  - id: eslint
  types: [file]

diff --git a/chgnet/utils/common_utils.py b/chgnet/utils/common_utils.py
@@ -73,7 +73,7 @@ def read_json(filepath: str) -> dict:
  filepath (str): file name of json to read.
 
  Returns:
- dictionary stored in fjson
+ dict: data stored in filepath
  """
  with open(filepath) as file:
  return json.load(file)

diff --git a/examples/basics.ipynb b/examples/basics.ipynb
@@ -2,7 +2,7 @@
  "cells": [
  {
  "cell_type": "markdown",
- "id": "f8c75a16",
+ "id": "0",
  "metadata": {},
  "source": [
  "# This notebook shows example to load the CHGNet for prediction\n"
@@ -11,7 +11,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "87432e22",
+ "id": "1",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -25,7 +25,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "7ead933c",
+ "id": "2",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -42,7 +42,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "16eeae1e",
+ "id": "3",
  "metadata": {},
  "source": [
  "### Read structure from a json or cif file\n"
@@ -51,7 +51,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "208fa4aa",
+ "id": "4",
  "metadata": {},
  "outputs": [
  {
@@ -94,7 +94,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "abcc09b4",
+ "id": "5",
  "metadata": {},
  "source": [
  "### Define Model\n"
@@ -103,7 +103,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "c04a0993",
+ "id": "6",
  "metadata": {},
  "outputs": [
  {
@@ -123,7 +123,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "961d51fc",
+ "id": "7",
  "metadata": {},
  "source": [
  "# Predict energy, force, stress, magmom\n"
@@ -132,7 +132,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "2c7c1997",
+ "id": "8",
  "metadata": {
  "pycharm": {
  "name": "#%%\n"
@@ -181,7 +181,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "2258f2f5",
+ "id": "9",
  "metadata": {},
  "source": [
  "# Structure Optimization\n"
@@ -190,7 +190,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "27dac383",
+ "id": "10",
  "metadata": {},
  "outputs": [
  {
@@ -211,7 +211,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "04bc3159",
+ "id": "11",
  "metadata": {},
  "outputs": [
  {
@@ -270,7 +270,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "06f7e84c",
+ "id": "12",
  "metadata": {},
  "source": [
  "# Molecular Dynamics\n"
@@ -279,7 +279,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "1a59a5b5",
+ "id": "13",
  "metadata": {},
  "outputs": [
  {
@@ -316,7 +316,7 @@
  },
  {
  "cell_type": "markdown",
- "id": "c6a10ec8",
+ "id": "14",
  "metadata": {},
  "source": [
  "# Magmom Visualization\n"
@@ -325,7 +325,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "2d5c2f93",
+ "id": "15",
  "metadata": {},
  "outputs": [
  {
@@ -344,7 +344,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "db4c9f16",
+ "id": "16",
  "metadata": {},
  "outputs": [
  {
@@ -368,7 +368,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "a0fe8e50",
+ "id": "17",
  "metadata": {},
  "outputs": [
  {
@@ -784,7 +784,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "c96fb111",
+ "id": "18",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -797,7 +797,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "71ac47b1",
+ "id": "19",
  "metadata": {},
  "outputs": [
  {
@@ -1862,7 +1862,7 @@
  "name": "python",
  "nbconvert_exporter": "python",
  "pygments_lexer": "ipython3",
- "version": "3.11.6"
+ "version": "3.11.7"
  }
  },
  "nbformat": 4,

diff --git a/examples/crystaltoolkit_relax_viewer.ipynb b/examples/crystaltoolkit_relax_viewer.ipynb
@@ -3,7 +3,7 @@
  {
  "attachments": {},
  "cell_type": "markdown",
- "id": "f8c75a16",
+ "id": "0",
  "metadata": {},
  "source": [
  "# Crystaltoolkit Relaxation Viewer\n",
@@ -14,7 +14,7 @@
  {
  "attachments": {},
  "cell_type": "markdown",
- "id": "a51da8f4",
+ "id": "1",
  "metadata": {},
  "source": [
  "Running the last cell in this notebook should spin up a `dash` app that looks like this:\n",
@@ -25,7 +25,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "156e8031",
+ "id": "2",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -42,7 +42,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "7ead933c",
+ "id": "3",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -53,7 +53,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "e6792912",
+ "id": "4",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -72,7 +72,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "208fa4aa",
+ "id": "5",
  "metadata": {},
  "outputs": [
  {
@@ -100,7 +100,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "5d6e9fcc",
+ "id": "6",
  "metadata": {},
  "outputs": [
  {
@@ -218,7 +218,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "c04ebd43",
+ "id": "7",
  "metadata": {},
  "outputs": [],
  "source": [
@@ -235,7 +235,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "e7a91576",
+ "id": "8",
  "metadata": {},
  "outputs": [
  {
@@ -256,7 +256,7 @@
  {
  "cell_type": "code",
  "execution_count": null,
- "id": "c9f16422",
+ "id": "9",
  "metadata": {},
  "outputs": [
  {