update requirements.txt

Dockerfile

@@ -4,6 +4,7 @@ WORKDIR /app
 COPY requirements.txt .
 RUN pip install -r --no-cache-dir requirements.txt
 # preload models
+RUN pip install torch_scatter==2.1.2
 RUN python -c '\
 from transformers import BartForConditionalGeneration, AutoTokenizer;\
 AutoTokenizer.from_pretrained("ibm/materials.selfies-ted");\

Dockerfile-conda

@@ -8,6 +8,7 @@ RUN conda create --name fm4m python=3.9.7
 RUN conda activate fm4m
 COPY requirements.txt .
 RUN pip install -r --no-cache-dir requirements.txt
+RUN pip install torch_scatter==2.1.2
 COPY . .
 
 CMD ["python", "app.py"]

requirements.txt

@@ -29,4 +29,3 @@ pandas==2.2.3
 mordred
 ase==3.24.0
 torch_nl==0.3
-torch_scatter==2.1.2