Merge branch 'master' of github.com:materialsvirtuallab/matgenb

.devcontainer/devcontainer.json

@@ -0,0 +1,13 @@
+{
+  "image": "mcr.microsoft.com/devcontainers/universal:2",
+  "waitFor": "onCreateCommand",
+  "updateContentCommand": "pip install pymatgen",
+  "customizations": {
+    "codespaces": {
+      "openFiles": []
+    },
+    "vscode": {
+      "extensions": ["ms-toolsai.jupyter", "ms-python.python"]
+    }
+  }
+}

.pre-commit-config.yaml

@@ -1,55 +1,52 @@
-exclude: ^(docs|.*test_files)
-
-default_language_version:
-  python: python3.9
+exclude: ^docs
 
 ci:
   autoupdate_schedule: monthly
-  skip: [flake8, autoflake, mypy]
 
 repos:
   - repo: https://github.com/psf/black
-    rev: 22.3.0
+    rev: 22.10.0
     hooks:
       - id: black-jupyter
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
-    rev: v4.1.0
+    rev: v4.4.0
     hooks:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
 
   - repo: https://github.com/PyCQA/flake8
-    rev: 4.0.1
+    rev: 6.0.0
     hooks:
       - id: flake8
+        additional_dependencies: [flake8-bugbear]
 
   - repo: https://github.com/asottile/pyupgrade
-    rev: v2.31.0
+    rev: v3.2.3
     hooks:
       - id: pyupgrade
-        args: [--py38-plus]
+        args: [--py39-plus]
 
-  - repo: https://github.com/myint/autoflake
-    rev: v1.4
+  - repo: https://github.com/PyCQA/autoflake
+    rev: v2.0.0
     hooks:
       - id: autoflake
-        args:
-          - --in-place
-          - --remove-unused-variables
-          - --remove-all-unused-imports
-          - --expand-star-imports
-          - --ignore-init-module-imports
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v0.960
+    rev: v0.991
     hooks:
       - id: mypy
 
   - repo: https://github.com/nbQA-dev/nbQA
-    rev: 1.3.1
+    rev: 1.5.3
     hooks:
       - id: nbqa-pyupgrade
-        args: [--py38-plus]
+        args: [--py39-plus]
       - id: nbqa-isort
+
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.6.1
+    hooks:
+      - id: nbstripout
+        args: [--drop-empty-cells, --keep-output]