sfio 1.1.0

File I/O module

The sfio module is a Python library for efficient file input/output operations. It handles various file formats commonly used in computational materials science research.

Key Features

• Simulation Box Conversions: Supports triclinic (non-orthogonal) simulation boxes. Converts between basis vectors, lattice parameters, and LAMMPS box representations. <https://github.com/hyiprc/sfio/blob/main/docs/source/simulation_box.rst>

• File Parsing and Data Type Casting: Provides a Slicing/indexing mechanism for multi-frames (trajectory) file types. Parsing sections in a file and cast them into different data types. <https://github.com/hyiprc/sfio/blob/main/docs/source/file_read_write.rst>

• JSON/YAML data serialization: Encode/decode numpy.ndarray and selected Python objects to/from data URLs.

Quick installation

python -m pip install git+https://github.com/hyiprc/sfio.git

To update or reinstall,

python -m pip install --force-reinstall --no-deps git+https://github.com/hyiprc/sfio.git

Developer installation

$ which python  # confirm the location
$ git clone https://github.com/hyiprc/sfio.git
$ cd sfio
$ python -m pip install -e .[dev]
$ pre-commit install