Add pip version of pytest github workflow

.github/workflows/CI.yaml → .github/workflows/pytest.yaml

@@ -1,9 +1,6 @@
-name: CI
+name: Pytest
 
 on:
-  # GitHub has started calling new repo's first branch "main" https://github.com/github/renaming
-  # Existing codes likely still have "master" as the primary branch
-  # Both are tracked here to keep legacy and new codes working
   push:
     branches:
       - "master"
@@ -12,15 +9,10 @@ on:
     branches:
       - "master"
       - "main"
-#   schedule:
-#     # Nightly tests run on master by default:
-#     #   Scheduled workflows run on the latest commit on the default or base branch.
-#     #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
-#     - cron: "0 0 * * *"
 
 jobs:
-  CI:
-    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+  pytest_conda:
+    name: Pytest (conda) on ${{ matrix.os }}, Python ${{ matrix.python-version }}
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
@@ -101,9 +93,32 @@ jobs:
       #uses: ravsamhq/notify-slack-action@v1
       uses: 8398a7/action-slack@v3
       with:
-        job_name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+        job_name: Pytest (conda) on ${{ matrix.os }}, Python ${{ matrix.python-version }}
         fields: message,commit,author,workflow,job,took
         status: ${{ job.status }}
       env:
         SLACK_WEBHOOK_URL: ${{secrets.SLACK_WEBHOOK}}
         #MATRIX_CONTEXT: ${{ toJson(matrix) }} # required
+
+  pytest_pip:
+    name: Pytest (pip) on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: ["ubuntu-latest"]
+        python-version: ["3.8"]
+    steps:
+    - uses: actions/checkout@v4
+
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
+
+    - name: Install package
+      run: |
+        pip install -e .[dev]
+
+    - name: Run pytest
+      run: |
+        pytest -v

README.md

@@ -40,6 +40,22 @@ We currently recommend installation via the [Conda](https://conda.io/docs/) pack
 ### via conda, from Anaconda
 Releases of molSimplify are also available on Anaconda on the [conda-forge channel](https://anaconda.org/conda-forge/molsimplify) and the [hjkgroup channel](https://anaconda.org/hjkgroup/molsimplify).
 
+### via pip, from GitHub
+1. Clone molSimplify source from github and change into the directory.
+
+   ```bash
+   git clone https://github.com/hjkgrp/molSimplify.git
+   cd molSimplify
+   ```
+2. Locally install the molSimplify package using pip.
+   ```bash
+   pip install -e .[dev]
+   ```
+3. To test your installation, you can run the command below at the root directory of molSimplify. You are good to go if all the tests are passed! Note, some test will be skipped because none of the optional dependencies are installed this way.
+   ```bash
+   pytest
+   ```
+
 ### via docker
 We also maintain an active [docker image on dockerhub](https://hub.docker.com/repository/docker/hjkgroup/molsimplify) for plug-and-play use.