Merge devel into master (#426)

.git-blame-ignore-revs

@@ -0,0 +1,7 @@
+# .git-blame-ignore-revs
+# pre-commit
+ffa52c5d6230303d6f7ee4f1356f01aa5b2a011d
+# pre-commit docs python block
+ecdf566626c4b2d1824b946d1b7ad809cb8946dd
+# pre-commit imports
+4f1a91167b58f9042ae17cae05b609b7fdf5f20c

.github/ISSUE_TEMPLATE/request-for-help.md

@@ -13,7 +13,7 @@ Before asking questions, you can
 search the previous issues or discussions
 check the [README](https://github.com/deepmodeling/dpdata/#readme).
 
-Please **do not** post requests for help (e.g. with installing or using dpdata) here. 
+Please **do not** post requests for help (e.g. with installing or using dpdata) here.
 Instead go to [discussions](https://github.com/deepmodeling/dpdata/discussions).
 
 This issue tracker is for tracking dpdata development related issues only.

.github/workflows/pub-pypi.yml

@@ -36,4 +36,3 @@ jobs:
       uses: pypa/gh-action-pypi-publish@master
       with:
         password: ${{ secrets.PYPI_API_TOKEN }}
-

.github/workflows/test.yml

@@ -30,5 +30,9 @@ jobs:
   pass:
     needs: [build]
     runs-on: ubuntu-latest
+    if: always()
     steps:
-      - run: echo "All jobs passed"
+    - name: Decide whether the needed jobs succeeded or failed
+      uses: re-actors/alls-green@release/v1
+      with:
+        jobs: ${{ toJSON(needs) }}

.github/workflows/test_import.yml

@@ -15,4 +15,3 @@ jobs:
         architecture: 'x64'
     - run: python -m pip install .
     - run: python -c 'import dpdata'
-

.pre-commit-config.yaml

@@ -0,0 +1,41 @@
+# See https://pre-commit.com for more information
+# See https://pre-commit.com/hooks.html for more hooks
+repos:
+-   repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v4.4.0
+    hooks:
+    # there are many log files in tests
+    # TODO: seperate py files and log files
+    -   id: trailing-whitespace
+        exclude: "^tests/.*$"
+    -   id: end-of-file-fixer
+        exclude: "^tests/.*$"
+    -   id: check-yaml
+    -   id: check-json
+    -   id: check-added-large-files
+    -   id: check-merge-conflict
+    -   id: check-symlinks
+    -   id: check-toml
+# Python
+-   repo: https://github.com/psf/black
+    rev: 22.12.0
+    hooks:
+    -   id: black-jupyter
+-   repo: https://github.com/PyCQA/isort
+    rev: 5.12.0
+    hooks:
+    - id: isort
+    files: \.py$
+# numpydoc
+-   repo: https://github.com/Carreau/velin
+    rev: 0.0.12
+    hooks:
+    - id: velin
+      args: ["--write"]
+# Python inside docs
+-   repo: https://github.com/asottile/blacken-docs
+    rev: 1.13.0
+    hooks:
+    -   id: blacken-docs
+ci:
+  autoupdate_branch: devel