findspingroup 0.14.9

Spin space group (SSG) symmetry analysis toolkit for magnetic materials. Automatically identifies and classifies SSGs, generating symmetry operations, spin Wyckoff positions, and spin Brillouin zones. Designed for integration with first-principles and high-throughput computational workflows.

FindSpinGroup

FindSpinGroup is a Python package and command-line program for identifying oriented spin space group symmetry in magnetic crystal structures.

It is designed for research workflows where the same magnetic structure must be understood in both spin-space-group and magnetic-space-group language. Given a magnetic crystal structure, FindSpinGroup identifies the spin symmetry, constructs standard and ACC primitive settings, and prepares symmetry data for first-principles, high-throughput, and web-application workflows.

The project also powers the public web application:

https://app.findspingroup.com

What It Does

FindSpinGroup takes a magnetic structure and organizes its symmetry information across the main settings used by the project:

• the input structure and its magnetic primitive cell;
• the database standard setting used for spin-space-group identification;
• the public convention setting used for symbols and operation display;
• the ACC primitive cell used for downstream Brillouin-zone and POSCAR output.

The full route can also prepare SCIF, POSCAR, KPOINTS, Wyckoff-splitting, magnetic-site, quasi-2D, tensor, and ferroelectric-switching data. Detailed field-level output contracts are intentionally kept in the documentation rather than in this README.

Installation

pip install findspingroup

FindSpinGroup requires Python 3.11 or newer.

For development from a local checkout:

python -m pip install -e ".[dev]"

Quick Start

Run a compact identification from the command line:

fsg path/to/structure.mcif

Run the full analysis route:

fsg --all path/to/structure.mcif

Use the Python API when the result will be consumed by another program:

from findspingroup import example_path, find_spin_group

result = find_spin_group(example_path("0.800_MnTe.mcif"))
summary = result.to_summary_dict()

Choosing A Route

Most users should start with the default CLI command or find_spin_group_basic(...). It is the fast identification route and returns a compact summary.

Use the full route, fsg --all or find_spin_group(...), when you need the complete result object, generated artifacts, quasi-2D diagnostics, tensor analysis, or route-specific audit information.

Use fsg -w when you want input-setting symmetry helper files written into the current directory. This route is intended for downstream tools that consume explicit operation files.

The legacy --mode selector is still available for compatibility, but new CLI usage should prefer the default route, --all, and -w.

Supported Inputs

FindSpinGroup supports:

• magnetic CIF / mCIF files;
• ordinary CIF files when magnetic information is available in supported tags;
• repo-generated SCIF files;
• POSCAR-like files, including POSCAR, CONTCAR, .vasp, and .poscar.

Magnetic moments must be present. For POSCAR-like files, the command-line tool is optimized for VASP working directories and prefers a sibling INCAR MAGMOM when available. Direct Python calls read only the POSCAR content unless INCAR reading is explicitly enabled, which keeps scripted calls reproducible.

When no input file is given, the CLI auto-selects from the current directory in this order: SCIF, mCIF, CIF files with magnetic-moment tags, POSCAR with sibling INCAR MAGMOM, POSCAR with embedded MAGMOM, .vasp / .poscar files with embedded MAGMOM, and finally CONTCAR.

Quasi-2D Calculations

The default calculation mode is three-dimensional. Quasi-2D analysis is an explicit full-route diagnostic:

fsg --all --calculation-mode quasi2d --vacuum-axis c path/to/slab.mcif

The ordinary 3D symmetry result remains the base result. Quasi-2D data is added only when the quasi-2D calculation mode is requested.

Batch And Validation Tools

Batch entry points are included for regression validation and high-throughput screening:

fsg-batch --help
findspingroup-batch --help

Repository scripts under scripts/ provide additional project-maintenance workflows, such as batch submission, tolerance scans, POSCAR roundtrip checks, and Excel exports. These scripts are mainly intended for project development and database validation.

Documentation

The README is only the entry point. User-facing documentation lives in site_docs/ and is published through Read the Docs. Development notes, batch logs, and local validation records should stay outside tracked documentation.

Development

Run focused tests with:

PYTHONPATH=src python -m pytest

For changes that affect symmetry identification, generated cells, route output, or public fields, use focused local regression tests first and then run the agreed project batch validations.

License

FindSpinGroup is licensed under the Apache License, Version 2.0. See LICENSE for details.