Prepare deployment (#3)

* cleanup, restructure to pyproject.toml, verioningit

* clean up example

* edit license

* more test restructuring

* add simple CI

* fix respondo version

* add pytest coverage

* try again

* without coverage?

* only smoke?

* try again

* blas as mkl

* full suite

* remove unnecessary duplicate test

* linting on ci, raises refactoring

* forgot bash

* grand reformatting

* make linter etc happy

.github/workflows/ci.yml

@@ -0,0 +1,64 @@
+name: CI
+on:
+  push:
+    branches: [master]
+  pull_request:
+
+jobs:
+  test:
+    name: Python ${{ matrix.version }} - ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    defaults:
+      run:
+        shell: bash -l {0}
+    strategy:
+      matrix:
+        include:
+          - {version: '3.9', os: ubuntu-latest}
+    steps:
+      - uses: actions/checkout@v2
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+            auto-update-conda: true
+            environment-file: ci_env.yml
+            activate-environment: ci-env
+            miniforge-variant: Mambaforge
+            use-mamba: true
+            miniforge-version: latest
+            python-version: ${{ matrix.version }}
+      - name: Conda Info
+        run: |
+          conda info
+          conda list
+      - name: Install package
+        run: |
+          pip install ."[test]"
+      - name: Run tests
+        run: |
+          pytest --pyargs responsefun -v -s
+
+  formatting:
+    name: Code style
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -l {0}
+    steps:
+      - uses: actions/checkout@v2
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+            auto-update-conda: true
+            environment-file: ci_env.yml
+            activate-environment: ci-env
+            miniforge-variant: Mambaforge
+            use-mamba: true
+            miniforge-version: latest
+            python-version: 3.9
+      - name: Conda Info
+        run: |
+          conda info
+          conda list
+      - name: Run ruff and isort
+        run: |
+          ruff responsefun
+          isort -rc responsefun

.gitignore

@@ -105,3 +105,5 @@ ENV/
 
 # other
 *.zarr
+
+responsefun/_version.py

README.md

@@ -1,11 +1,20 @@
 ResponseFun
 ==============================
 
-Fun with Response Functions
+Fun with Response Functions in the Algebraic Diagrammatic Construction Framework.
+
+### Development
+
+A suitable `conda` environment for development can be created from the `ci_env.yml` file.
+
+Tests can be run with `pytest responsefun`, or `pytest --pyargs responsefun` if the package is installed.
+To exclude the slowest test, run `pytest -k "not slow" responsefun`.
+
+Code style is enforced through `black` (formatting), `isort` (sorting import statements), and `ruff` (linting).
 
 ### Copyright
 
-Copyright (c) 2023, The responsefun Developers
+Copyright (c) 2023, The `responsefun` Developers
 
 
 #### Acknowledgements

ci_env.yml

@@ -0,0 +1,12 @@
+name: ci-env
+channels:
+  - conda-forge
+dependencies:
+  - libblas =*=*mkl
+  - adcc >=0.15.4
+  - respondo >=0.0.4
+  - numpy <=1.23.5
+  - isort
+  - ruff
+  - pip:
+    - pyscf