chore: Update package installation step in tests.yaml

.github/workflows/python-publish.yaml

@@ -0,0 +1,45 @@
+# This workflow will upload a Python Package using Twine when a release is created
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
+
+# This workflow uses actions that are not certified by GitHub.
+# They are provided by a third-party and are governed by
+# separate terms of service, privacy policy, and support
+# documentation.
+
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+
+jobs:
+  deploy:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: '3.x'
+
+    - name : Install black
+      run: pip install black
+
+    - name: Install dependencies
+      run: |
+        python -m pip install --upgrade pip
+        pip install build
+    - name: Build package
+      run: python -m build
+    - name: Publish package
+      uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
+      with:
+        user: __token__
+        password: ${{ secrets.POSECHECK_API_TOKEN }}
+
+

.github/workflows/tests.yaml

@@ -38,8 +38,8 @@ jobs:
       #- name: Install PyTorch
       #  run: mamba install -c pytorch pytorch==${{matrix.torch}} cpuonly
 
-      - name: Install Extras
-        run: pip install -r requirements.txt
+      - name: Install package
+        run: pip install .
 
       # - name: Install OpenBabel
       #   run: mamba install -c conda-forge openbabel

.gitignore

@@ -5,4 +5,8 @@ posecheck/utils/__pycache__*
 */*/__pycache__/
 .vscode/*
 .DS_Store
-*.pyc
+*.pyc
+
+build/*
+dist/*
+