Add AiiDA infrastructure

.github/workflows/aiida.yml

@@ -0,0 +1,40 @@
+name: aiida
+
+on:
+  push:
+    branches: [ main ]
+  pull_request:
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+
+    steps:
+    - uses: actions/checkout@v4
+    - uses: conda-incubator/setup-miniconda@v3
+      with:
+        auto-update-conda: true
+        python-version: "3.12"
+        environment-file: environment.yml
+        auto-activate-base: false
+    - name: Installation and setup
+      shell: bash -l {0}
+      run: |
+        pip install -e adis_tools
+        pip install -e python_workflow_definition
+        conda install -c conda-forge jupyter papermill
+        verdi presto --profile-name adis
+    - name: Tests
+      shell: bash -l {0}
+      run: |
+        export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+
+        papermill universal_simple_to_aiida.ipynb universal_simple_to_aiida_out.ipynb -k "python3"
+        papermill universal_qe_to_aiida.ipynb universal_qe_to_aiida_out.ipynb -k "python3"
+
+        papermill aiida_to_pyiron_base_simple.ipynb aiida_to_pyiron_base_simple_out.ipynb -k "python3"
+        papermill aiida_to_pyiron_base_qe.ipynb aiida_to_pyiron_base_qe_out.ipynb -k "python3"
+
+        papermill aiida_to_jobflow_simple.ipynb aiida_to_jobflow_simple_out.ipynb -k "python3"
+        papermill aiida_to_jobflow_qe.ipynb aiida_to_jobflow_qe_out.ipynb -k "python3"

.github/workflows/jobflow.yml

@@ -18,14 +18,23 @@ jobs:
         python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
-    - name: Tests
+    - name: Installation and setup
       shell: bash -l {0}
       run: |
         pip install -e adis_tools
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
+        verdi presto --profile-name adis
+    - name: Tests
+      shell: bash -l {0}
+      run: |
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+
         papermill universal_simple_to_jobflow.ipynb universal_simple_to_jobflow_out.ipynb -k "python3"
-        papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
         papermill universal_qe_to_jobflow.ipynb universal_qe_to_jobflow_out.ipynb -k "python3"
-        papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"
+
+        papermill jobflow_to_pyiron_base_simple.ipynb jobflow_to_pyiron_base_simple_out.ipynb -k "python3"
+        papermill jobflow_to_pyiron_base_qe.ipynb jobflow_to_pyiron_base_qe_out.ipynb -k "python3"
+
+        papermill jobflow_to_aiida_simple.ipynb jobflow_to_aiida_simple_out.ipynb -k "python3"
+        papermill jobflow_to_aiida_qe.ipynb jobflow_to_aiida_qe_out.ipynb -k "python3"

.github/workflows/pyiron.yml

@@ -18,14 +18,23 @@ jobs:
         python-version: "3.12"
         environment-file: environment.yml
         auto-activate-base: false
-    - name: Tests
+    - name: Installation and setup
       shell: bash -l {0}
       run: |
         pip install -e adis_tools
         pip install -e python_workflow_definition
         conda install -c conda-forge jupyter papermill
+        verdi presto --profile-name adis
+    - name: Tests
+      shell: bash -l {0}
+      run: |
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
+
         papermill universal_simple_to_pyiron_base.ipynb universal_simple_to_pyiron_base_out.ipynb -k "python3"
-        papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
         papermill universal_qe_to_pyiron_base.ipynb universal_qe_to_pyiron_base_out.ipynb -k "python3"
-        papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
+
+        papermill pyiron_base_to_jobflow_simple.ipynb pyiron_base_to_jobflow_simple_out.ipynb -k "python3"
+        papermill pyiron_base_to_jobflow_qe.ipynb pyiron_base_to_jobflow_qe_out.ipynb -k "python3"
+
+        papermill pyiron_base_to_aiida_simple.ipynb pyiron_base_to_aiida_simple_out.ipynb -k "python3"
+        papermill pyiron_base_to_aiida_qe.ipynb pyiron_base_to_aiida_qe_out.ipynb -k "python3"

.gitignore

@@ -0,0 +1,202 @@
+# 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
+
+# UV
+#   Similar to Pipfile.lock, it is generally recommended to include uv.lock in version control.
+#   This is especially recommended for binary packages to ensure reproducibility, and is more
+#   commonly ignored for libraries.
+#uv.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
+
+# pdm
+#   Similar to Pipfile.lock, it is generally recommended to include pdm.lock in version control.
+#pdm.lock
+#   pdm stores project-wide configurations in .pdm.toml, but it is recommended to not include it
+#   in version control.
+#   https://pdm.fming.dev/latest/usage/project/#working-with-version-control
+.pdm.toml
+.pdm-python
+.pdm-build/
+
+# PEP 582; used by e.g. github.com/David-OConnor/pyflow and github.com/pdm-project/pdm
+__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 maintained 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/
+
+# Ruff stuff:
+.ruff_cache/
+
+# PyPI configuration file
+.pypirc
+
+# Files of this package
+.vscode/
+input_tmp.in
+pyiron.log
+pyiron_draw.png
+python_workflow_definition/src/python_workflow_definition/__pycache__/
+test/
+mini/
+evcurve.png
+strain_0/
+strain_1/
+strain_2/
+strain_3/
+strain_4/
+aiida_to_pyiron_base_qe.json
+pyiron_base_to_aiida_qe.json
+jobflow_to_pyiron_base_simple.json
+aiida_to_pyiron_base_simple.json
+jobflow_to_aiida_simple.json
+pyiron_base_to_jobflow_simple.json
+aiida_to_jobflow_simple.json
+jobflow_to_pyiron_base_qe.json
+jobflow_to_aiida_qe.json
+aiida_to_jobflow_qe.json
+pyiron_base_to_aiida_simple.json
+pyiron_base_to_jobflow_qe.json
+