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Update continuous integration environment (#22)
* Update continuous integration environment * Add badge to readme
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‎.ci_support/environment-pyiron-atomistics-0-6-22.yml

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channels:
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- conda-forge
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dependencies:
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- jupyter
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- papermill
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- pyiron-data =0.0.30
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- pyiron_atomistics =0.6.22
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- lammps =2024.02.07=*_openmpi_*
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- sphinxdft =3.1

‎.ci_support/environment-pyiron-atomistics-0-6-23.yml

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channels:
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- conda-forge
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dependencies:
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- jupyter
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- papermill
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- pyiron-data =0.0.30
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- pyiron_atomistics =0.6.23
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- lammps =2024.02.07=*_openmpi_*
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- sphinxdft =3.1

‎.github/workflows/black.yml

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‎.github/workflows/format_black.yml

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‎.github/workflows/minimal.yml

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‎.github/workflows/mypy.yml

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‎.github/workflows/pipeline.yml

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name: Pipeline
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on:
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push:
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branches: [ main ]
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pull_request:
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jobs:
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black:
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- uses: psf/black@stable
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with:
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options: "--check --diff"
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src: ./${{ github.event.repository.name }}
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black_fix: # in most cases pre-commit is faster
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needs: [black]
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if: failure()
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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with:
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token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
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ref: ${{ github.event.pull_request.head.ref }} # Check out the head of the actual branch, not the PR
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fetch-depth: 0 # otherwise, you will fail to push refs to dest repo
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- name: format black
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uses: psf/black@stable
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with:
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options: ""
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src: "./${{ github.event.repository.name }}"
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- name: commit
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run: |
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git config --local user.email "[email protected]"
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git config --local user.name "pyiron-runner"
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git commit -m "Format black" -a
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- name: push
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uses: ad-m/github-push-action@master
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with:
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github_token: ${{ secrets.DEPENDABOT_WORKFLOW_TOKEN }}
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branch: ${{ github.event.pull_request.head.ref }}
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minimal:
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needs: [black]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Conda config
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shell: bash -l {0}
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run: echo -e "channels:\n - conda-forge\n" > .condarc
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- name: Setup Mambaforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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python-version: "3.12"
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miniforge-version: latest
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condarc-file: .condarc
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environment-file: .ci_support/environment-mini.yml
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- name: Test
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shell: bash -l {0}
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timeout-minutes: 5
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run: |
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pip install versioneer[toml]==0.29
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pip install . --no-deps --no-build-isolation
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python -m unittest discover tests
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pyiron_atomistics_tests_0_6_20:
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needs: [black]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Conda config
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shell: bash -l {0}
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run: echo -e "channels:\n - conda-forge\n" > .condarc
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- name: Setup Mambaforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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python-version: "3.12"
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miniforge-version: latest
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condarc-file: .condarc
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environment-file: .ci_support/environment-pyiron-atomistics-0-6-20.yml
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- name: Test
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shell: bash -l {0}
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timeout-minutes: 5
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run: |
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pip install versioneer[toml]==0.29
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pip install . --no-deps --no-build-isolation
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python -m unittest discover tests
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pyiron_atomistics_tests_0_6_21:
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needs: [black]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Conda config
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shell: bash -l {0}
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run: echo -e "channels:\n - conda-forge\n" > .condarc
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- name: Setup Mambaforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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python-version: "3.12"
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miniforge-version: latest
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condarc-file: .condarc
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environment-file: .ci_support/environment-pyiron-atomistics-0-6-21.yml
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- name: Test
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shell: bash -l {0}
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timeout-minutes: 5
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run: |
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pip install versioneer[toml]==0.29
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pip install . --no-deps --no-build-isolation
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python -m unittest discover tests
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pyiron_atomistics_tests_0_6_22:
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needs: [black]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Conda config
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shell: bash -l {0}
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run: echo -e "channels:\n - conda-forge\n" > .condarc
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- name: Setup Mambaforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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python-version: "3.12"
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miniforge-version: latest
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condarc-file: .condarc
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environment-file: .ci_support/environment-pyiron-atomistics-0-6-22.yml
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- name: Test
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shell: bash -l {0}
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timeout-minutes: 5
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run: |
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pip install versioneer[toml]==0.29
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pip install . --no-deps --no-build-isolation
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python -m unittest discover tests
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pyiron_atomistics_tests_0_6_23:
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needs: [black]
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runs-on: ubuntu-latest
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steps:
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- uses: actions/checkout@v4
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- name: Conda config
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shell: bash -l {0}
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run: echo -e "channels:\n - conda-forge\n" > .condarc
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- name: Setup Mambaforge
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uses: conda-incubator/setup-miniconda@v3
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with:
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python-version: "3.12"
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miniforge-version: latest
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condarc-file: .condarc
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environment-file: .ci_support/environment-pyiron-atomistics-0-6-23.yml
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- name: Test
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shell: bash -l {0}
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timeout-minutes: 5
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run: |
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pip install versioneer[toml]==0.29
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pip install . --no-deps --no-build-isolation
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python -m unittest discover tests
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autobot:
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needs: [minimal, pyiron_atomistics_tests_0_6_23, pyiron_atomistics_tests_0_6_22, pyiron_atomistics_tests_0_6_21, pyiron_atomistics_tests_0_6_20]
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permissions:
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contents: write
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pull-requests: write
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runs-on: ubuntu-latest
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if: (github.event.pull_request.user.login == 'dependabot[bot]' || github.event.pull_request.user.login == 'pre-commit-ci[bot]')
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steps:
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- name: Enable auto-merge for bot PRs
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run: gh pr merge --auto --squash "$PR_URL"
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env:
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PR_URL: ${{github.event.pull_request.html_url}}
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GH_TOKEN: ${{secrets.GITHUB_TOKEN}}

‎.github/workflows/pyiron_atomistics_tests_0_6_20.yml

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‎.github/workflows/pyiron_atomistics_tests_0_6_21.yml

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‎README.md

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# Dataclasses for pyiron
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[![Pipeline](https://github.com/pyiron/pyiron_dataclasses/actions/workflows/pipeline.yml/badge.svg)](https://github.com/pyiron/pyiron_dataclasses/actions/workflows/pipeline.yml)
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The `pyiron_dataclasses` module provides a series of [dataclasses](https://docs.python.org/3/library/dataclasses.html)
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for the `pyiron` workflow framework. It can load HDF5 files created by `pyiron_atomistics` and read the content stored
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in those files, without depending on `pyiron_atomistics`. Furthermore, it is not fixed to a single version of

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