revert python project version to 3.8

.github/workflows/ci.yml

@@ -0,0 +1,32 @@
+name: ci
+
+on: push
+
+jobs:
+  test:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v3
+        with:
+          submodules: recursive
+
+      - uses: actions/setup-python@v4
+        with:
+          python-version: "3.8"
+
+      - uses: snok/install-poetry@v1
+        with:
+          version: 1.3.2
+          virtualenvs-create: true
+          virtualenvs-in-project: true
+
+      - run: poetry install --no-interaction --no-root
+
+      - run: poetry run pytest --cov --cov-report xml:coverage.xml --cov-append -vv --hypothesis-show-statistics
+
+      - name: Run codacy-coverage-reporter
+        uses: codacy/codacy-coverage-reporter-action@v1
+        with:
+          project-token: ${{ secrets.CODACY_PROJECT_TOKEN }}
+          coverage-reports: coverage.xml

.gitignore

@@ -104,3 +104,5 @@ venv.bak/
 .mypy_cache/
 
 .DS_Store
+
+.vscode

Dockerfile

@@ -1,16 +1,8 @@
 #==============================================================================================
-FROM continuumio/anaconda3:2022.10
-
-RUN apt-get update && \
-  apt-get install -y --no-install-recommends \
-  build-essential=12.9 \
-  && \
-  apt-get clean && rm -rf /var/lib/apt/lists/*
-
+FROM python:3.8
 WORKDIR /opt/software
 COPY . .
 RUN pip install .
 WORKDIR /data
-
 ENTRYPOINT [ "prodigy_cryst" ]
 #==============================================================================================

pyproject.toml

@@ -0,0 +1,35 @@
+[tool.poetry]
+name = "prodigy-cryst"
+version = "1.0.1"
+description = "Predicts if a protein complex interface is biological or crystallographic."
+authors = ["BonvinLab <[email protected]>"]
+readme = "README.md"
+license = "Apache-2.0"
+classifiers = [
+  "Development Status :: 5 - Production/Stable",
+  "License :: OSI Approved :: Apache Software License",
+  "Programming Language :: Python :: 3.8",
+  "Topic :: Scientific/Engineering :: Chemistry",
+  "Topic :: Scientific/Engineering :: Bio-Informatics",
+  "Intended Audience :: Science/Research",
+]
+
+[tool.poetry.dependencies]
+python = "^3.8"
+scikit-learn = "0.22"
+biopython = "^1.79"
+numpy = "~1.20"
+
+[tool.poetry.group.dev.dependencies]
+pytest = "^8.2.0"
+coverage = "^7.5.0"
+pytest-cov = "^5.0.0"
+hypothesis = "^6.100.2"
+
+[tool.poetry.scripts]
+prodigy_cryst = "prodigy_cryst.interface_classifier:main"
+
+
+[build-system]
+requires = ["poetry-core"]
+build-backend = "poetry.core.masonry.api"