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
@@ -22,3 +22,17 @@ po_init_sim = "polyamorphism_optimization.initialize_sim:main"
 [tool.setuptools.package-data]
 polyamorphism_optimization = ["templates/*"]

+[tool.black]
+line-length = 120
+target-version = ["py312"]
+exclude = '''
+(
+  \.mdp
+  | \.top
+)
+'''
+
+[tool.isort]
+profile = "black"  # Makes isort compatible with black's formatting
+line_length = 120
+extend_skip_glob = ["*.mdp", "*.top"]