added pre-commit hooks; fixed whitespace and capitalization dependent parameter replacement; fixed creation of annealing and emin sim directories

2026-06-26 17:38:59 +02:00
parent 3c9edcfa74
commit 3f05cc1caf
21 changed files with 224 additions and 100 deletions
@@ -0,0 +1,28 @@
+repos:
+  - repo: https://github.com/pre-commit/pre-commit-hooks
+    rev: v6.0.0
+    hooks:
+      - id: trailing-whitespace
+        exclude: '\.(mdp|top)$'
+      - id: end-of-file-fixer
+        exclude: '\.(mdp|top)$'
+      - id: check-yaml
+      - id: check-added-large-files
+
+  - repo: https://github.com/psf/black
+    rev: 26.5.1
+    hooks:
+      - id: black
+        exclude: '\.(mdp|top)$'
+
+  - repo: https://github.com/PyCQA/isort
+    rev: 9.0.0a3
+    hooks:
+      - id: isort
+        exclude: '\.(mdp|top)$'
+
+  - repo: https://github.com/PyCQA/flake8
+    rev: 7.3.0
+    hooks:
+      - id: flake8
+        exclude: '\.(mdp|top)$'