use pyproject.toml

.github/actions/create-dev-env/action.yml

@@ -12,6 +12,6 @@ runs:
 
         - name: Install Dev Dependencies 📦
           run: |
-              pip install --upgrade pip
-              pip install --upgrade .[dev]
+              pip install -U pip
+              pip install -U -e .[dev]
           shell: bash

.github/workflows/comment.yml

@@ -1,28 +1,24 @@
-name: CI
+name: Comment on PRs with plugin metadata issues
 
 on: [pull_request]
 
 jobs:
 
   check-plugin-metadata:
     runs-on: ubuntu-latest
-    timeout-minutes: 5
 
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python 3.8
-      uses: actions/setup-python@v2
-      with:
-        python-version: 3.8
-    - name: Install prerequisites
-      run: pip install --upgrade pip
-    - name: Install
-      run: pip install -e . -v
+    - name: Checkout Repo ⚡️
+      uses: actions/checkout@v3
+    - name: Create dev environment
+      uses: ./.github/actions/create-dev-env
+
     - name: fetch metadata
       id: fetch_metadata
       env:
         GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
       run: aiida-registry fetch
+
     - name: Create commit comment
       if: steps.fetch_metadata.outputs.error
       uses: peter-evans/commit-comment@v1

LICENSE.txt

@@ -0,0 +1,24 @@
+The MIT License (MIT)
+
+Copyright (c), 2014-2020, ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
+(Theory and Simulation of Materials (THEOS) and National Centre for
+Computational Design and Discovery of Novel Materials (NCCR MARVEL)),
+Switzerland and ROBERT BOSCH LLC, USA. All rights reserved.
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in
+all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
+THE SOFTWARE.

aiida_registry/__init__.py

@@ -9,7 +9,7 @@
 
 import os
 
-__version__ = "0.1.0"
+__version__ = "0.3.0"
 
 # Absolute paths
 pwd = os.path.split(os.path.abspath(__file__))[0]

bin/aiida-registry → aiida_registry/cli.py

@@ -1,11 +1,14 @@
-#!/usr/bin/env python
 # -*- coding: utf-8 -*-
+"""CLI for AiiDA registry."""
 import click
 
+from aiida_registry.make_pages import make_pages
+from aiida_registry.test_install import test_install_all
+
 
 @click.group()
 def cli():
-    pass
+    """CLI for AiiDA registry."""
 
 
 @cli.command()
@@ -22,16 +25,8 @@ def cli():
     default=True,
     help="Allow fetching wheels from PyPI",
 )
-def fetch(package, fetch_pypi, fetch_wheel):
-    from aiida_registry.make_pages import make_pages
-
-    make_pages()
-
-
-@cli.command()
-def html():
-    from aiida_registry.make_pages import make_pages
-
+def fetch(package, fetch_pypi, fetch_wheel):  # pylint: disable=unused-argument
+    """Fetch data from PyPI and write to JSON file."""
     make_pages()
 
 
@@ -43,8 +38,7 @@ def html():
     help="Container image to use for the install",
 )
 def test_install(container_image):
-    from aiida_registry.test_install import test_install_all
-
+    """Test installing all plugins in a Docker container."""
     test_install_all(container_image)
 
 

aiida_registry/test_install.py

@@ -127,7 +127,7 @@ def test_install_one_docker(container_image, plugin):
         )
         extract_metadata = container.exec_run(
             workdir=_DOCKER_WORKDIR,
-            cmd="python ./bin/analyze_entrypoints.py -o result.json",
+            cmd="python ./analyze_entrypoints.py -o result.json",
         )
         error_message = handle_error(
             extract_metadata,

bin/analyze_entrypoints.py

@@ -1,3 +1,4 @@
+#!/usr/bin/env python
 # -*- coding: utf-8 -*-
 """"
 Fetch information about plugins and print it in a human-readable format.

pyproject.toml

@@ -0,0 +1,51 @@
+[build-system]
+requires = ["flit_core >=3.4,<4"]
+build-backend = "flit_core.buildapi"
+
+[project]
+name = "aiida-registry"
+dynamic = ["version"]  # read from aiida_registry/__init__.py
+description = "Registry of AiiDA plugins"
+authors = [{name = "The AiiDA team", email = "developers@aiida.net"}]
+readme = "README.md"
+license = {file = "LICENSE.txt"}
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Framework :: AiiDA",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: POSIX :: Linux",
+    "Operating System :: MacOS :: MacOS X",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Topic :: Scientific/Engineering"
+]
+keywords = ["aiida", "workflows"]
+requires-python = ">=3.9"
+dependencies = [
+    "jinja2~=2.11",
+    "requests~=2.28.1",
+    "requests-cache~=0.5.2",
+    "requirements-parser~=0.2.0",
+    "poetry~=1.1.15",
+    "tomlkit",
+    "click~=7.1",
+    "pyyaml~=6.0",
+    "docker~=5.0",
+    # https://github.com/aws/aws-sam-cli/issues/3661
+    "markupsafe~=2.0.1",
+    # dev dependencies
+    "pre-commit~=2.2",
+    "pylint~=2.16.1",
+    "pytest~=6.2.2",
+    "pytest-regressions~=2.5.0",
+]
+
+[project.urls]
+Home = "https://aiida-registry.github.io/"
+Documentation = "https://github.com/aiidateam/aiida-registry/wiki"
+Source = "https://github.com/aiidateam/aiida-core"
+
+[project.scripts]
+aiida-registry = "aiida_registry.cli:cli"