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Merge pull request #3934 from aiidateam/release/1.2.0
Release `v1.2.0`
2 parents 20fa6c2 + 8ad0f24 commit c746331

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‎.ci/workchains.py

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# For further information on the license, see the LICENSE.txt file #
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# For further information please visit http://www.aiida.net #
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###########################################################################
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# pylint: disable=invalid-name
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from aiida.common import AttributeDict
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from aiida.engine import calcfunction, workfunction, WorkChain, ToContext, append_, while_, ExitCode
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from aiida.engine import BaseRestartWorkChain, process_handler, ProcessHandlerReport

‎.coveragerc

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[run]
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source = aiida
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omit = aiida/test*.py,aiida/*/test*.py,aiida/*/*/test*.py,aiida/*/*/*/test*.py,aiida/*/*/*/*/test*.py,aiida/*/*/*/*/*/test*.py,aiida/*/migrations/*.py,aiida/*/migrations/versions/*.py
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[html]
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directory = .ci/coverage/html

‎.github/CODEOWNERS

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# All files related to dependency management are owned by the
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# currently active dependency manager (DM) to trigger an automatic review
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# request from the DM upon changes. Please see AEP-002 for details:
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# https://github.com/aiidateam/AEP/tree/master/002_dependency_management
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setup.* @aiidateam/dependency-manager
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environment.yml @aiidateam/dependency-manager
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requirements*.txt @aiidateam/dependency-manager
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pyproject.toml @aiidateam/dependency-manager
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utils/dependency_management.py @aiidateam/dependency-manager
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.github/workflows/dm.yml @aiidateam/dependency-manager

‎.github/config/profile.yaml

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db_name: PLACEHOLDER_DATABASE_NAME
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db_username: postgres
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db_password: ''
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repository: PLACEHOLDER_REPOSITORY
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repository: PLACEHOLDER_REPOSITORY

‎.github/workflows/ci.yml

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name: aiida-core
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name: continuous-integration
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on: [push, pull_request]
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jobs:
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conda:
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runs-on: ubuntu-latest
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timeout-minutes: 30
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steps:
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- uses: actions/checkout@v1
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- name: Set up Python 3.7
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uses: actions/setup-python@v1
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with:
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python-version: 3.7
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- name: Conda install
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env:
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PYTHON_VERSION: 3.7
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run:
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.github/workflows/conda.sh
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docs:
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runs-on: ubuntu-latest
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timeout-minutes: 30
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steps:
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- uses: actions/checkout@v1
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- uses: actions/checkout@v2
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- name: Set up Python 3.7
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uses: actions/setup-python@v1
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timeout-minutes: 30
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steps:
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- uses: actions/checkout@v1
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- uses: actions/checkout@v2
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- name: Set up Python 3.7
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uses: actions/setup-python@v1
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run:
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pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
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check-requirements:
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runs-on: ubuntu-latest
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timeout-minutes: 5
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python 3.8
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uses: actions/setup-python@v1
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with:
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python-version: 3.8
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- name: Install dm-script dependencies
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run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 toml
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- name: Check requirements files
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run: python ./utils/dependency_management.py check-requirements DEFAULT
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- name: Create commit comment
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if: failure()
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uses: peter-evans/commit-comment@v1
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with:
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token: ${{ secrets.GITHUB_TOKEN }}
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path: setup.json
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body: |
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It appears that at least one of the environments defined in the requirements files
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('requirements/*.txt') is not meeting the dependencies specified in the 'setup.json' file.
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These files define the environment for continuous integration tests, so it is important that they are updated.
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If this commit is part of a pull request, you can automatically update the requirements by
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commenting with '/update-requirements'.
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Click [here](https://github.com/aiidateam/aiida-core/wiki/AiiDA-Dependency-Management) for more information.
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tests:
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strategy:
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fail-fast: false
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matrix:
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python-version: [3.5, 3.8]
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backend: ['django', 'sqlalchemy']
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python-version: [3.5, 3.8]
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services:
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postgres:
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image: postgres:10
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env:
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POSTGRES_DB: test_${{ matrix.backend }}
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POSTGRES_PASSWORD: ''
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POSTGRES_HOST_AUTH_METHOD: trust
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options: >-
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--health-cmd pg_isready
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--health-interval 10s
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--health-timeout 5s
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--health-retries 5
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ports:
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- 5432:5432
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rabbitmq:
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image: rabbitmq:latest
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ports:
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- 5672:5672
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steps:
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- uses: actions/checkout@v1
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- uses: CasperWA/[email protected]
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with:
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postgresql version: '10'
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postgresql db: test_${{ matrix.backend }}
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postgresql user: postgres
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postgresql password: ''
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postgresql auth: trust
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- uses: actions/checkout@v2
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v1
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- name: Install system dependencies
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run: |
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wget -O - "https://github.com/rabbitmq/signing-keys/releases/download/2.0/rabbitmq-release-signing-key.asc" | sudo apt-key add -
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echo 'deb https://dl.bintray.com/rabbitmq-erlang/debian bionic erlang' | sudo tee -a /etc/apt/sources.list.d/bintray.rabbitmq.list
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echo 'deb https://dl.bintray.com/rabbitmq/debian bionic main' | sudo tee -a /etc/apt/sources.list.d/bintray.rabbitmq.list
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sudo rm -f /etc/apt/sources.list.d/dotnetdev.list /etc/apt/sources.list.d/microsoft-prod.list
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sudo apt update
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sudo apt install postgresql-10 rabbitmq-server graphviz
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sudo systemctl status rabbitmq-server.service
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sudo apt install postgresql-10 graphviz
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- name: Install python dependencies
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- name: Upgrade pip
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pip install --upgrade pip
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pip install numpy==1.17.4
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pip install -e .[atomic_tools,docs,notebook,rest,testing]
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pip --version
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- name: upgrade setuptools [py35]
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if: matrix.python-version == 3.5
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run: pip install -I setuptools==38.2.0 # Minimally required version for Python 3.5.
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- name: Install aiida-core
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run: |
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pip install -r requirements/requirements-py-${{ matrix.python-version }}.txt
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pip install --no-deps -e .
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reentry scan
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pip freeze
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- name: Setup environment
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env:
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.github/workflows/tests.sh
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- name: Upload coverage report
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if: matrix.python-version == 3.5 && github.repository == 'aiidateam/aiida-core'
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uses: codecov/codecov-action@v1
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with:
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name: aiida-pytests-py3.5-${{ matrix.backend }}
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flags: ${{ matrix.backend }}
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file: ./coverage.xml
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fail_ci_if_error: true
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verdi:
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timeout-minutes: 30
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- uses: actions/checkout@v1
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- uses: actions/checkout@v2
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- name: Set up Python 3.7
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- uses: actions/checkout@v1
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- uses: actions/checkout@v2
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- name: Install docker
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run: |

‎.github/workflows/conda.sh

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‎.github/workflows/test-install.yml

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name: test-install
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on:
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pull_request:
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paths:
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- 'setup.*'
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- 'environment.yml'
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- '**/requirements*.txt'
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- 'pyproject.toml'
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- 'util/dependency_management.py'
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- '.github/workflows/test-install.yml'
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schedule:
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- cron: '30 02 * * *' # nightly build
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jobs:
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validate-dependency-specification:
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# Note: The specification is also validated by the pre-commit hook.
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runs-on: ubuntu-latest
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timeout-minutes: 5
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python 3.7
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uses: actions/setup-python@v1
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with:
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python-version: 3.7
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- name: Install dm-script dependencies
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run: pip install packaging==20.3 click~=7.0 pyyaml~=5.1 toml
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- name: Validate
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run: python ./utils/dependency_management.py validate-all
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install-with-pip:
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runs-on: ubuntu-latest
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timeout-minutes: 5
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python 3.7
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uses: actions/setup-python@v1
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with:
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python-version: 3.7
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- name: Pip install
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run: |
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python -m pip install -e .
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python -m pip freeze
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- name: Test importing aiida
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run:
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python -c "import aiida"
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install-with-conda:
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runs-on: ubuntu-latest
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name: install-with-conda
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timeout-minutes: 5
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steps:
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- uses: actions/checkout@v2
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- name: Setup Conda
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uses: s-weigand/setup-conda@v1
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with:
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update-conda: true
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python-version: 3.7
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- run: conda --version
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- run: python --version
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- run: which python
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- name: Create conda environment
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run: |
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conda env create -f environment.yml -n test-environment
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source activate test-environment
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python -m pip install --no-deps -e .
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- name: Test importing aiida
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run: |
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source activate test-environment
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python -c "import aiida"
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tests:
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needs: [install-with-pip, install-with-conda]
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runs-on: ubuntu-latest
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timeout-minutes: 30
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strategy:
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fail-fast: false
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matrix:
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python-version: [3.5, 3.6, 3.7, 3.8]
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backend: ['django', 'sqlalchemy']
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services:
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postgres:
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image: postgres:10
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env:
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POSTGRES_DB: test_${{ matrix.backend }}
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POSTGRES_PASSWORD: ''
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POSTGRES_HOST_AUTH_METHOD: trust
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options: >-
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--health-cmd pg_isready
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--health-interval 10s
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--health-timeout 5s
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--health-retries 5
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ports:
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- 5432:5432
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rabbitmq:
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image: rabbitmq:latest
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ports:
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- 5672:5672
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steps:
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- uses: actions/checkout@v2
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- name: Set up Python ${{ matrix.python-version }}
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uses: actions/setup-python@v1
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with:
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python-version: ${{ matrix.python-version }}
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- name: Install system dependencies
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run: |
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sudo rm -f /etc/apt/sources.list.d/dotnetdev.list /etc/apt/sources.list.d/microsoft-prod.list
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sudo apt update
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sudo apt install postgresql-10 graphviz
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- run: pip install --upgrade pip
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- name: upgrade setuptools [py35]
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if: matrix.python-version == 3.5
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run: pip install -I setuptools==38.2.0
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- name: Install aiida-core
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run: |
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pip install -e .[atomic_tools,docs,notebook,rest,testing]
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reentry scan
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- run: pip freeze
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- name: Setup AiiDA environment
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env:
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AIIDA_TEST_BACKEND: ${{ matrix.backend }}
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run:
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.github/workflows/setup.sh
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- name: Run test suite
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env:
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AIIDA_TEST_BACKEND: ${{ matrix.backend }}
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run:
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.github/workflows/tests.sh

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