Merge pull request #40 from ChEB-AI/fix-package-versions

Fix python and dependency versions

Author: sfluegel05

configs/training/early_stop_callbacks.yml

@@ -4,11 +4,11 @@
     mode: 'max'
     filename: 'best_{epoch:02d}_{val_loss:.4f}_{val_macro-f1:.4f}_{val_micro-f1:.4f}'
     every_n_epochs: 1
-    save_top_k: 5
+    save_top_k: 3
 - class_path: chebai.callbacks.model_checkpoint.CustomModelCheckpoint
   init_args:
     filename: 'per_{epoch:02d}_{val_loss:.4f}_{val_macro-f1:.4f}_{val_micro-f1:.4f}'
-    every_n_epochs: 5
+    every_n_epochs: 25
     save_top_k: -1
 - class_path: lightning.pytorch.callbacks.early_stopping.EarlyStopping
   init_args:

setup.py

@@ -14,13 +14,13 @@
     author_email="[email protected]",
     description="",
     zip_safe=False,
-    python_requires="<=3.11.8",
+    python_requires=">=3.9, <3.12",
     install_requires=[
         "certifi",
         "idna",
         "joblib",
         "networkx",
-        "numpy",
+        "numpy<2",
         "pandas",
         "python-dateutil",
         "pytz",
@@ -40,8 +40,8 @@
         "matplotlib",
         "rdkit",
         "selfies",
-        "lightning",
-        "jsonargparse[signatures]>=4.17.0",
+        "lightning<=2.1",
+        "jsonargparse[signatures]>=4.17",
         "omegaconf",
         "seaborn",
         "deepsmiles",