Minors

notebooks/requirements.txt

@@ -1,4 +1,5 @@
 gt4sd>=0.49.0
+ipywidgets<8
 jupyter==1.0.0
 mols2grid==0.2.0
 pandas>=1.0.0

requirements.txt

@@ -1,7 +1,7 @@
 # pypi requirements
 accelerate>=0.12
 datasets>=1.11.0
-diffusers>=0.6.0
+diffusers<=0.6.0
 importlib-metadata>=1.7.0,<5.0.0 # temporary: https://github.com/python/importlib_metadata/issues/409
 importlib-resources>=5.10.0
 ipaddress>=1.0.23
@@ -10,14 +10,15 @@ keras>=2.3.1
 keybert==0.2.0
 minio==7.0.1
 modlamp>=4.0.0
+molecule-generation>=0.3.0
 molgx>=0.22.0a1
 nglview>=3.0.3
 numpy>=1.16.5
 protobuf<3.20
 pyarrow<=6.0.1
-pydantic>=1.7.3,<=1.9.2
+pydantic>=1.7.3
+PyTDC==0.3.7
 pytorch_lightning<=1.7.7
-PyTDC>=0.3.7
 pyyaml>=5.4.1
 rdkit-pypi>=2020.9.5.2,<=2021.9.4
 regex>=2.5.91

src/gt4sd/algorithms/registry.py

@@ -185,7 +185,10 @@ def decorator(
                     ),
                 ],  # type: ignore
             )
-
+            # NOTE: Duplicate call necessary for pydantic >=1.10.* - see https://github.com/pydantic/pydantic/issues/4695
+            PydanticConfiguration: Type[AlgorithmConfiguration] = dataclass(  # type: ignore
+                VanillaConfiguration
+            )
             PydanticConfiguration: Type[AlgorithmConfiguration] = dataclass(  # type: ignore
                 VanillaConfiguration
             )

src/gt4sd/configuration.py

@@ -108,10 +108,11 @@ def __init__(self, gt4sd_configuration: GT4SDConfiguration) -> None:
 
 for key, val in gt4sd_artifact_management_configuration.local_cache_path.items():
     logger.info(f"using as local cache path for {key}: {val}")
+    path = os.path.join(gt4sd_configuration_instance.gt4sd_local_cache_path, val)
     try:
-        os.makedirs(val)
+        os.makedirs(path)
     except FileExistsError:
-        logger.debug(f"local cache path for {key} already exists at {val}.")
+        logger.debug(f"local cache path for {key} already exists at {path}.")
 
 
 def upload_to_s3(

vcs_requirements.txt

@@ -1,6 +1,5 @@
 # version control systems requirements
 guacamol_baselines @ git+https://github.com/GT4SD/guacamol_baselines.git@v0.0.2
-molecule_generation @ git+https://github.com/GT4SD/molecule-generation.git@main
 moses @ git+https://github.com/GT4SD/moses.git@v0.1.0
 paccmann_chemistry @ git+https://github.com/PaccMann/paccmann_chemistry@0.0.4
 paccmann_generator @ git+https://github.com/PaccMann/paccmann_generator@0.0.2