Cleaning up (#258)

* Remove any qc-selector naming

* Rename Converter for readability

* Rename app to selector in the sidebar

* Fix the command to run streamlit

* Enable auto versioning for docker images

---------

Co-authored-by: Jun Xia <[email protected]>

.github/workflows/interface_auto.yml

@@ -7,7 +7,7 @@ on:
       - "master"
       - "main"
       - "webapp"
-      - "jun-intro-maxmin"
+      - "jun-gsoc-final"
   pull_request:
     branches:
       - "master"
@@ -33,20 +33,25 @@ jobs:
       with:
         python-version: 3.11
 
-    # Step 3: Build the Docker image to Docker Hub
+    # Step 3: Get the short Git commit hash for versioning
+    - name: Get short Git commit hash
+      id: version
+      run: echo "VERSION=$(git rev-parse --short HEAD)" >> $GITHUB_ENV
+
+    # Step 4: Build the Docker image and tag it with the short Git commit hash
     - name: Build Docker image
       run: |
-        docker build . -t qcdevs/selector:latest
+        docker build . -t qcdevs/selector:${{ env.VERSION }}
 
-    # Step 4: Push the Docker image to Docker Hub
+    # Step 5: Push the Docker image to Docker Hub
     - name: Push Docker image
       env:
         DOCKERHUB_TOKEN: ${{ secrets.DOCKERHUB_TOKEN }}
       run: |
         docker login -u qcdevs -p $DOCKERHUB_TOKEN
-        docker push qcdevs/selector:latest
+        docker push qcdevs/selector:${{ env.VERSION }}
 
-    # Step 5: Replace the README.md file for Hugging Face
+    # Step 6: Replace the README.md file for Hugging Face
     - name: Replace README for Hugging Face
       run: |
         mv README_hf.md README.md
@@ -55,7 +60,7 @@ jobs:
         git add README.md
         git commit -m "Replace README.md with README_hf.md for Hugging Face"
 
-    # Step 6: Push the app to Hugging Face
+    # Step 7: Push the app to Hugging Face
     - name: Push to Hugging Face
       env:
         HF_TOKEN: ${{ secrets.HF_TOKEN }}

Dockerfile

@@ -26,4 +26,4 @@ COPY . .
 EXPOSE 8501
 
 # Command to run the app
-CMD ["streamlit", "run", "streamlit_app/app.py", "--server.enableXsrfProtection=false"]
+CMD ["streamlit", "run", "streamlit_app/Selector.py", "--server.enableXsrfProtection=false"]

README_hf.md

@@ -1,5 +1,5 @@
 ---
-title: QC-Selector
+title: Selector
 emoji: 🐳
 colorFrom: purple
 colorTo: gray

streamlit_app/app.py → streamlit_app/Selector.py

@@ -63,18 +63,18 @@
     selector library on [GitHub Issues](https://github.com/theochem/Selector/issues). 
     For further information and inquiries please contact us at [email protected].
 
-    ### Why QC-Selector?
+    ### Why Selector?
     In the world of chemistry, selecting the right subset of molecules is critical for a wide
     range of applications, including drug discovery, materials science, and molecular optimization. 
-    QC-Selector offers a cutting-edge solution to streamline this process, empowering researchers, 
+    Selector offers a cutting-edge solution to streamline this process, empowering researchers, 
     scientists, and developers to make smarter decisions faster.
 
     ### Key Features
     1. Import Your Dataset: Simply import your molecule dataset in various file formats, including SDF, SMILES, and InChi, to get started.
 
     2. Define Selection Criteria: Specify the desired level of diversity and other relevant parameters to tailor the subset selection to your unique requirements.
 
-    3. Run the Analysis: Let QC-Selector’s powerful algorithms process your dataset and efficiently select the most diverse molecules.
+    3. Run the Analysis: Let Selector’s powerful algorithms process your dataset and efficiently select the most diverse molecules.
 
     4. Export: Explore the diverse subset and export the results for further analysis and integration into your projects.
 """