pypsbuilder

Not that simplistic THERMOCALC front-end for constructing and visualizations of P-T, T-X and P-X pseudosections

How to install

Using uv (recommended)

If you don't already have uv installed, see the installation instructions.

Create an isolated environment and install pypsbuilder into it. You should choose the UI framework using option pyqt5 or pyqt6:

uv venv
uv pip install pypsbuilder[pyqt6]

JupyterLab could also be installed providing the lab option:

uv pip install pypsbuilder[pyqt6,lab]

Using pip and venv

It is strongly suggested to install pypsbuilder into separate environment. You can create Python virtual environment. For Linux and macOS use:

python -m venv .venv
source .venv/bin/activate

for Windows use Command Prompt or PowerShell:

python -m venv .venv
.venv\Scripts\activate

or, if you will got error 'python' is not recognized as an internal or external command, try:

py -m venv .venv
.venv\Scripts\activate

[!NOTE] On Microsoft Windows, it may be required to set the execution policy in PowerShell for the user. You can do this by issuing the following PowerShell command:

Set-ExecutionPolicy -ExecutionPolicy RemoteSigned -Scope CurrentUser

and install pypsbuilder using pip within the environment. You should choose the UI framework using option pyqt5 or pyqt6:

pip install pypsbuilder[pyqt6]

JupyterLab could also be installed providing the lab option:

pip install pypsbuilder[pyqt6,lab]

I'm using conda or mamba to manage environments

If you have already have conda or mamba installed, you can create environment with:

conda create -n pyps python=3.12.8 matplotlib shapely pyqt tqdm scikit-image qtpy jupyterlab

or

mamba create -n pyps python=3.12.8 matplotlib shapely pyqt tqdm scikit-image qtpy jupyterlab

Then activate the new environment:

conda activate pyps

or

mamba activate pyps

and install with pip. As PyQt is already installed with mamba/conda, we will install pypsbuilder without UI framework:

pip install pypsbuilder

[!NOTE] If you encounter errors during install, try to install without upgrading dependencies:

pip install --no-deps pypsbuilder

Upgrade existing installation

To upgrade an already installed pypsbuilder to the latest release:

uv pip install --upgrade pypsbuilder[pyqt6]

Contributing / development install

Clone the repository and install with uv:

uv sync --group dev

This installs pypsbuilder in editable mode with UI, notebook, test and docs extras plus dev tooling (ruff, pre-commit).

Running tests

Run the full test suite (must be run from the repo root, since tests reference ./examples/outputs with a relative path):

uv run pytest
uv run pytest --cov --cov-report=xml

Run a single test:

uv run pytest pypsbuilder/tests/test_pclasses.py::test_parse_ini1

Formatting and linting

pypsbuilder uses ruff for both formatting and linting:

uv run ruff format pypsbuilder
uv run ruff check pypsbuilder

pre-commit hooks

Formatting, linting and the test suite also run automatically via pre-commit:

uv run pre-commit install
uv run pre-commit run --all-files

Building the package

uv build

Rebuilding Qt UI modules

After editing a .ui file in Qt Designer, regenerate the corresponding ui_*.py module (requires pyuic6):

cd pypsbuilder/ui && ./compile_ui.sh

The script rewrites each generated file's PyQt6 imports to qtpy imports, so the app stays usable with either pyqt5 or pyqt6.

Documentation and tutorials

Check documentation and tutorials on RTD https://pypsbuilder.readthedocs.io/en/latest/

License

pypsbuilder is free software: you can redistribute it and/or modify it under the terms of the MIT License. A copy of this license is provided in LICENSE file.