update

README.md

@@ -4,7 +4,7 @@ emoji: 💡
 colorFrom: green
 colorTo: blue
 sdk: gradio
-sdk_version: 4.36.0
+sdk_version: 4.36.1
 app_file: app.py
 pinned: false
 python_version: 3.8.13
@@ -12,5 +12,4 @@ pypi_version: 20.2.4
 duplicated_from: GT4SD/regression_transformer
 ---
 
-Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference
-
+Check out the configuration reference at https://huggingface.co/docs/hub/spaces-config-reference

app.py

@@ -32,7 +32,7 @@ def create_temp_file(path: str) -> str:
 
 def main(property: str, data_file: str):
 
-    print(data_file, data_file.orig_name, data_file.name)
+    print(data_file, data_file.name)
 
     if data_file is None:
         raise TypeError("You have to pass either an input file for the crystal model")
@@ -94,10 +94,10 @@ if __name__ == "__main__":
     metadata_root = pathlib.Path(__file__).parent.joinpath("model_cards")
 
     examples = [
-        ["Formation Energy", metadata_root.joinpath("7206075.cif")],
-        ["Bulk moduli", metadata_root.joinpath("crystals.zip")],
-        ["Metal Nonmetal Classifier", metadata_root.joinpath("metal.csv")],
-        ["Bulk moduli", metadata_root.joinpath("9000046.cif")],
+        ["Formation Energy", str(metadata_root.joinpath("7206075.cif"))],
+        ["Bulk moduli", str(metadata_root.joinpath("crystals.zip"))],
+        ["Metal Nonmetal Classifier", str(metadata_root.joinpath("metal.csv"))],
+        ["Bulk moduli", str(metadata_root.joinpath("9000046.cif"))],
     ]
 
     with open(metadata_root.joinpath("article.md"), "r") as f:

pre-requirements.txt

@@ -1,2 +1,5 @@
 pip==20.2.4
-torch==1.12.1
+torch==1.12.1
+cmake
+spglib
+wheel

requirements.txt

@@ -8,7 +8,8 @@ torch-sparse
 torch-geometric
 torchvision==0.14.1
 torchaudio==0.12.1
-gt4sd==1.3.1
+torchmetrics==0.11.4
+gt4sd>=1.4.2
 diffusers==0.6.0
 jupyter-packaging==0.10.3
 molgx>=0.22.0a1
@@ -19,12 +20,17 @@ ipykernel
 httpcore==0.15
 pymatgen>=2022.11.7
 PyTDC==0.3.7
-gradio==3.12.0
+gradio==4.36.1
 markdown-it-py>=2.1.0
 mols2grid==1.1.1
 numpy==1.23.5
 pandas>=1.0.0,<2.0.0
-pydantic<2.0.0
+pydantic>=2.0.0
+pydantic-settings>=2.0.0
+networkx==3.0
+keras==2.10.0
+pytorch-lightning==1.7.7
+transformers
 terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
 guacamol_baselines @ git+https://github.com/GT4SD/[email protected]
 moses @ git+https://github.com/GT4SD/[email protected]