chore/feat: dlkcat docker multiarch

src/dlkcat-gecko/Dockerfile

@@ -1,8 +1,9 @@
 FROM python:3.9-slim
 
 LABEL org.opencontainers.image.source=https://github.com/sysbiochalmers/gecko
-LABEL version="0.1"
+LABEL version="0.1-multiarch"
 LABEL description="Docker image of SysBioChalmers/DKLcat adapted for SysBioChalmers/GECKO version 3"
 
 COPY . .
-RUN pip install --no-cache-dir -r requirements.txt torch@https://download.pytorch.org/whl/cpu/torch-1.9.1%2Bcpu-cp39-cp39-linux_x86_64.whl
+RUN pip install --no-cache-dir -r requirements.txt
+RUN pip install torch>=1.8.0+cpu --index-url https://download.pytorch.org/whl/cpu

src/dlkcat-gecko/README.md

@@ -0,0 +1,5 @@
+Use this command to obtain the multiarch image:
+
+```
+docker buildx build --platform linux/amd64,linux/arm64/v8 --output type=image,name=ghcr.io/sysbiochalmers/dlkcat-gecko,push=true  -t ghcr.io/sysbiochalmers/dlkcat-gecko:0.1-multiarch . 
+```

src/dlkcat-gecko/requirements.txt

@@ -1,7 +1,6 @@
-torch>=1.8.0
 scikit-learn>=0.23.2
 Biopython==1.78
 rdkit-pypi
 pandas
 SciPy
-NumPy
+NumPy<2