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.