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Feat/tutorial (#29)
* initial tutorial.py * Update environment systems * update github workflows * fix license classifier * port tutorial.py content * include dataset * include tutorial README * add tutorial files to .gitignore * extend ruff exclude to tutorial
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‎.github/workflows/ci.yml‎

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timeout-minutes: 15
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strategy:
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matrix:
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environment: [test-py311, test-py312, test-py313]
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environment: [test-py311, test-py312]
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steps:
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- name: Checkout
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uses: actions/checkout@v4

‎.github/workflows/release.yml‎

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with:
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pixi-version: v0.40.2
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cache: false
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environments: build
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environments: dist
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activate-environment: true
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- name: Build distributions
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run: pixi run build-dist

‎.gitignore‎

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# Lock file
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*.lock
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# tutorial required files
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!tutorial_dataset.h5
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# tutorial generated files
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configure_profile.yaml
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configure_computer.yaml
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configure_code.yaml
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.aiida_run

‎pyproject.toml‎

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"Programming Language :: Python",
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"Operating System :: POSIX :: Linux",
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"Intended Audience :: Science/Research",
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"License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
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"License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)",
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"Development Status :: 3 - Alpha",
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"Framework :: AiiDA"
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]
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keywords = ["aiida", "plugin", "fans"]
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requires-python = ">=3.11"
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dependencies = [
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"aiida-core>=2.3",
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"aiida-core>=2.6",
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"h5py"
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]
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### pixi: default dependencies (in addition to aiida-core)
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[tool.pixi.dependencies]
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fans = "*"
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# None
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[tool.pixi.pypi-dependencies]
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# None
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### pixi: default tasks
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[tool.pixi.tasks]
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# None
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### pixi: features (in addition to fans)
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[tool.pixi.feature.dev]
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pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
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[tool.pixi.feature.prod]
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### pixi: features
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[tool.pixi.feature.self]
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pypi-dependencies = {aiida-fans = { path = ".", editable = true }}
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[tool.pixi.feature.fmt]
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[tool.pixi.feature.plugin]
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dependencies = {aiida-fans = "0.1.5"}
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# [tool.pixi.feature.aiida]
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# dependencies = {aiida-core = "2.6.*"}
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[tool.pixi.feature.fans]
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dependencies = {fans = "0.3.*"}
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[tool.pixi.feature.ruff]
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dependencies = {ruff = "*"}
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tasks = {fmt = "ruff check", dummy = "echo dummy", my-dummy="echo my-dummy"}
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[tool.pixi.feature.build]
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pypi-dependencies = {build = "*"}
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tasks = {build-dist = "python -m build"}
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[tool.pixi.feature.docs]
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[tool.pixi.feature.sphinx]
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dependencies = {sphinx = "*", sphinx-book-theme = "*"}
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tasks = {build-docs = "sphinx-build -M html docs/source docs/build"}
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[tool.pixi.feature.test]
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[tool.pixi.feature.pytest]
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dependencies = {pytest = "*"}
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tasks = {test = "echo dummy test passes"}
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[tool.pixi.feature.py3]
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dependencies = {python = ">=3.11"}
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[tool.pixi.feature.marimo]
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dependencies = {marimo = "0.13.*"}
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tasks = {tutorial = "marimo edit tutorial.py"}
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[tool.pixi.feature.py311]
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dependencies = {python = "3.11.*"}
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[tool.pixi.feature.py312]
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dependencies = {python = "3.12.*"}
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[tool.pixi.feature.py313]
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dependencies = {python = "3.13.*"}
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# [tool.pixi.feature.py313]
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# dependencies = {python = "3.13.*"}
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### pixi: environments
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[tool.pixi.environments]
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dev = { features = ["dev", "fmt", "test"], solve-group = "default" }
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fmt = { features = ["fmt", "py3"], no-default-feature = true }
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build = { features = ["build", "py3"], no-default-feature = true }
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docs = { features = ["docs", "py3"], no-default-feature = true }
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test-py311 = { features = ["prod", "test", "py311"], solve-group = "py311" }
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test-py312 = { features = ["prod", "test", "py312"], solve-group = "py312" }
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test-py313 = { features = ["prod", "test", "py313"], solve-group = "py313" }
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dev = { features = ["self", "ruff", "pytest"], solve-group = "default" }
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fmt = { features = ["ruff", "py312"], no-default-feature = true }
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dist = { features = ["build", "py312"], no-default-feature = true }
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docs = { features = ["sphinx", "py312"], no-default-feature = true }
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test-py311 = { features = ["self", "fans", "pytest", "py311"], solve-group = "py311" }
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test-py312 = { features = ["self", "fans", "pytest", "py312"], solve-group = "py312" }
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# test-py313 = { features = ["self", "fans", "pytest", "py313"], solve-group = "py313" }
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tutorial = { features = ["plugin", "fans", "marimo"], no-default-feature = true}
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## Build Tools: setuptools_scm
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## Style Tools: ruff
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[tool.ruff]
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extend-exclude = ["conf.py"]
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extend-exclude = [
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"conf.py",
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"tutorial.py"
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]
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line-length = 120
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[tool.ruff.lint]
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ignore = [

‎tutorial/README.md‎

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# aiida-fans-tutorial
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Learn how to use aiida-fans in this marimo powered tutorial.
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## Usage
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Assuming you have FANS, python 3.13, venv, and pip installed on a linux system, the recommended way to use this tutorial is by creating a virtual environment in this directory with the following command:
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```
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python -m venv .venv
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```
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Then activate this environment like so:
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```
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source .venv/bin/activate
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```
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You can ensure the the environment was succesfully activated with `which python` and ultimately deactivate the environment with `deactivate` when you're finished.
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You may need to install/upgrade pip now with your virtual environment activated. Run the following command:
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```
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python -m pip install --upgrade pip
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```
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Once pip is up to date, run the following command to install the tutorial's dependencies:
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```
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python -m pip install -r requirements.txt
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```
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Now you are ready to launch the notebook and begin the tutorial. Run the following command and access the marimo notebook at the port provided:
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```
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marimo run tutorial.py
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```
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## Alternative Usage
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### 1. Conda
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> [!WARNING]
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> This method is a work-in-progress!
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### 2. Pixi
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> [!WARNING]
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> This method is a work-in-progress!
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You can use pixi to install everything you need as defined by the pyproject.toml file. It should bundle python, FANS, AiiDA, aiida-fans, and marimo all into a virtual environment located in a .pixi directory. You can proceed to directly begin the tutorial with:
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```
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marimo run tutorial.py
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```
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Activating the environment may look something like this:
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```
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pixi shell --manifest-path ~/FANS/tutorial/pyproject.toml
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```

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