Client for FAH resources, reference implementation for compute service

.github/workflows/black.yml

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+name: "Formatting - black"
+on:
+  pull_request:
+    branches:
+      - main
+  push:
+    branches:
+      - main
+
+concurrency:
+  group: "${{ github.workflow }}-${{ github.ref }}"
+  cancel-in-progress: true
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  black:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: "Install steps"
+        run: |
+          python -m pip install black
+
+      - name: "Run the black check"
+        run: black --check --diff alchemiscale_fah

.github/workflows/ci-integration.yml

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+name: "CI - Integration"
+on:
+  pull_request:
+    branches:
+      - main
+  push:
+    branches:
+      - main
+  schedule:
+    # At 07:00 UTC on Monday and Thursday.
+    - cron: "0 7 * * 1,4"
+
+concurrency:
+  group: "${{ github.workflow }}-${{ github.ref }}"
+  cancel-in-progress: true
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  tests:
+    runs-on: ${{ matrix.OS }}-latest
+    name: "tests"
+    strategy:
+      fail-fast: false
+      matrix:
+        os: ['ubuntu']
+        python-version:
+          - "3.10"
+
+    steps:
+      - uses: actions/checkout@v2
+
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+            auto-update-conda: true
+            use-mamba: true
+            python-version: ${{ matrix.python-version }}
+            miniforge-variant: Mambaforge
+            environment-file: devtools/conda-envs/test.yml
+            activate-environment: alchemiscale-fah-test
+
+
+      - name: "Install"
+        run: python -m pip install --no-deps -e .
+
+      - name: "Environment Information"
+        run: |
+          mamba info -a
+          mamba list
+
+      - name: "Run tests"
+        run: |
+          pytest -v --cov=alchemiscale_fah --cov-report=xml alchemiscale_fah/tests
+
+      - name: codecov
+        if: ${{ github.repository == 'openforcefield/alchemiscale-fah'
+                && github.event != 'schedule' }}
+        uses: codecov/codecov-action@v2
+        with:
+          file: coverage.xml
+          fail_ci_if_error: False
+          verbose: True

.gitignore

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+# data files for docker deployment
+docker/data
+letsencrypt/
+
+# custom ignores
+.xxrun
+.idea/
+
+# Byte-compiled / optimized / DLL files
+__pycache__/
+*.py[cod]
+*$py.class
+*~
+
+# C extensions
+*.so
+
+# Distribution / packaging
+.Python
+build/
+develop-eggs/
+dist/
+downloads/
+eggs/
+.eggs/
+lib/
+lib64/
+parts/
+sdist/
+var/
+wheels/
+share/python-wheels/
+*.egg-info/
+.installed.cfg
+*.egg
+MANIFEST
+
+# PyInstaller
+#  Usually these files are written by a python script from a template
+#  before PyInstaller builds the exe, so as to inject date/other infos into it.
+*.manifest
+*.spec
+
+# Installer logs
+pip-log.txt
+pip-delete-this-directory.txt
+
+# Unit test / coverage reports
+htmlcov/
+.tox/
+.nox/
+.coverage
+.coverage.*
+.cache
+nosetests.xml
+coverage.xml
+*.cover
+*.py,cover
+.hypothesis/
+.pytest_cache/
+cover/
+
+# Translations
+*.mo
+*.pot
+
+# Django stuff:
+*.log
+local_settings.py
+db.sqlite3
+db.sqlite3-journal
+
+# Flask stuff:
+instance/
+.webassets-cache
+
+# Scrapy stuff:
+.scrapy
+
+# Sphinx documentation
+docs/_build/
+
+# PyBuilder
+.pybuilder/
+target/
+
+# Jupyter Notebook
+.ipynb_checkpoints
+
+# IPython
+profile_default/
+ipython_config.py
+
+# pyenv
+#   For a library or package, you might want to ignore these files since the code is
+#   intended to run in multiple environments; otherwise, check them in:
+# .python-version
+
+# pipenv
+#   According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control.
+#   However, in case of collaboration, if having platform-specific dependencies or dependencies
+#   having no cross-platform support, pipenv may install dependencies that don't work, or not
+#   install all needed dependencies.
+#Pipfile.lock
+
+# poetry
+#   Similar to Pipfile.lock, it is generally recommended to include poetry.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#   https://python-poetry.org/docs/basic-usage/#commit-your-poetrylock-file-to-version-control
+#poetry.lock
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow
+__pypackages__/
+
+# Celery stuff
+celerybeat-schedule
+celerybeat.pid
+
+# SageMath parsed files
+*.sage.py
+
+# Environments
+.env
+.venv
+env/
+venv/
+ENV/
+env.bak/
+venv.bak/
+
+# Spyder project settings
+.spyderproject
+.spyproject
+
+# Rope project settings
+.ropeproject
+
+# mkdocs documentation
+/site
+
+# mypy
+.mypy_cache/
+.dmypy.json
+dmypy.json
+
+# Pyre type checker
+.pyre/
+
+# pytype static type analyzer
+.pytype/
+
+# Cython debug symbols
+cython_debug/
+
+# PyCharm
+#  JetBrains specific template is maintainted in a separate JetBrains.gitignore that can
+#  be found at https://github.com/github/gitignore/blob/main/Global/JetBrains.gitignore
+#  and can be added to the global gitignore or merged into this file.  For a more nuclear
+#  option (not recommended) you can uncomment the following to ignore the entire idea folder.
+#.idea/
+
+# vim
+*.swp