Install pydseams #

Problem #

You want import pydseams in a working interpreter, with optional ASE or solvis extras.

Requirements #

Python 3.12+
pip, pixi, or a meson-python checkout

Wheels are the CPython 3.12 limited ABI (one abi3 wheel per platform). A wheel already links the d-SEAMS engine. Do not compile yoda to install the package.

pip #

pip install pydseamslib
pip install 'pydseamslib[ase]'
pip install 'pydseamslib[solvis]'

extra	provides
`pip install pydseamslib`	`Frame`, `read`, `yoda`
`pip install 'pydseamslib[ase]'`	`from_ase`, `Frame.to_ase`
`pip install 'pydseamslib[solvis]'`	`to_solvis` (pulls ASE)

The [solvis] extra installs ASE as well. Without an extra, from_ase / to_ase / to_solvis raise ImportError and name the matching pip install command.

pixi #

Add the PyPI package to a pixi project:

pixi add --pypi pydseamslib

Extras:

pixi add --pypi 'pydseamslib[ase]'
pixi add --pypi 'pydseamslib[solvis]'

Verify #

python -c "import pydseams as ds; print(ds.__version__); print(ds.yoda is ds._core)"

The first line prints the installed version. The second line prints True: _core and cyoda are aliases of yoda.

import pydseamslib is a compatibility alias of pydseams.

From a checkout #

The package build is meson-python. From the repository root:

pip install -v '.[test,ase]'
pip install -e .

Nix, at the repository root:

nix build
nix develop

nix build produces the pydseams package. nix develop is the dev shell (pytest, hypothesis). There is no CMake install.

The published wheel is the install path for the docs site and for application code.

Next steps #

Quickstart: classify one frame
Classify ice: fixture dump
FAQ: names and extras