chore: add imports to setup.py (#29)

* chore: add imports to setup.py

* ci: add pypi push pipeline

* ci: use macos 13

* ci: use python 3.10

* ci: use ubuntu 20.04

* ci: remove macos test

.github/workflows/build.yml

@@ -10,12 +10,9 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - os: ubuntu-18.04
+          - os: ubuntu-20.04
             pip_cache_path: ~/.cache/pip
             experimental: false
-          - os: macos-latest
-            pip_cache_path: ~/Library/Caches/pip
-            experimental: false
     defaults:
       run:
         shell: bash -l {0}  # For conda
@@ -28,7 +25,7 @@ jobs:
       - name: Checkout and setup python
         uses: actions/setup-python@v2
         with:
-          python-version: 3.6
+          python-version: '3.10'
           architecture: 'x64'
 
       - name: Cache conda

.github/workflows/push_pypi.yml

@@ -0,0 +1,23 @@
+name: Upload Python Package
+
+on:
+  release:
+    types: [created]
+
+jobs:
+  deploy:
+    runs-on: ubuntu-20.04
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+      - name: Install dependencies
+        run: |
+          python -m pip install --upgrade pip
+          pip install setuptools wheel twine
+      - name: Build and publish
+        env:
+          TWINE_USERNAME: ${{ secrets.PYPI_USERNAME }}
+          TWINE_PASSWORD: ${{ secrets.PYPI_PASSWORD }}
+        run: |
+          python setup.py sdist bdist_wheel
+          twine upload --skip-existing dist/*

setup.py

@@ -31,7 +31,15 @@ def get_version(rel_path):
         'ali.oskooei@gmail.com, jab@zurich.ibm.com, '
         'drugilsberg@gmail.com, joriscadow@gmail.com'
     ),
-    install_requires=['numpy', 'scipy', 'torch>=1.0.0'],
+    install_requires=[
+        'numpy', 
+        'scipy',
+        'torch>=1.0.0',
+        'pandas',
+        'tqdm',
+        'rdkit',
+        'pytoda>=1.1.5',
+    ],
     packages=find_packages('.'),
     zip_safe=False,
 )