pysq 0.1.6

Python SDK for Siroquant API V5

PYSQ - Siroquant SDK for Python

Python SDK for Siroquant V5 API.

Website: https://www.siroquant.com/

Siroquant is a commercial software package designed for quantitative phase analysis using X-ray diffraction (XRD) data, primarily through the Rietveld refinement method. It enables users to determine the composition of crystalline materials—such as minerals, cements, coals, and clays—by fitting full XRD powder patterns without needing physical standards, making it a standardless technique.

Getting Started

# create a virtual environment and activate it
python -m venv venv
source venv\Scripts\activate

# Install the package
pip install pysq

# Update the package (optional)
pip install --upgrade pysq

Usage Examples

Simple Example

from pysq import SQAPI, SQAPIConfig

config = SQAPIConfig(lib_dir=r".\lib", dll_path=r".\lib\sq_api.dll")

with SQAPI(config) as api:
    api.initialize()
    task_info = api.open_task("task.tsk")
    results = api.refine(task_info.job_handle)
    print(f"Results: {results}")

Advanced Example

import os
from pysq import SQAPI, SQAPIConfig, SQAPIError, RefinementParams, ReportResultsFlags, SaveTaskFlags, TaskContext

TASK_FILE = r".\tasks\demo.tsk"
LIB_DIR   = r".\lib"
DLL_PATH  = r".\lib\sq_api.dll"


def main() -> None:
    config = SQAPIConfig(lib_dir=LIB_DIR, dll_path=DLL_PATH)

    try:
        with SQAPI(config) as api:
            api.initialize()

            with TaskContext(api, TASK_FILE) as (job_handle, task_info):
                print(f"Task: {task_info}")

                params = RefinementParams(
                    n_auto_prescale=1,
                    n_refs=1,
                    cutoff=0.5,
                    error_cutoff=1.0,
                    error_pc=0.75,
                    flags=0,
                )
                results = api.refine(job_handle, params=params, report_flags=ReportResultsFlags.CORRECTED)

                print(f"\nResults: {results}")
                if results.phases:
                    print(f"\n{'No.':<4} {'Phase Name':<20} {'Weight (%)':<12} {'Error (%)':<10}")
                    print("-" * 50)
                    for i, phase in enumerate(results.phases, 1):
                        print(f"{i:<4} {phase.phase_name:<20} {phase.weight_pc:<12.2f} {phase.error_of_fit:<10.2f}")

                api.save_task(job_handle)
                print(f"\nTask saved to: {TASK_FILE}")

    except SQAPIError as e:
        print(f"\nSQ API Error: {e}")
        if e.error_code is not None:
            print(f"  Code: {e.error_code}")
    except Exception as e:
        print(f"\nError: {e}")


if __name__ == "__main__":
    main()

Configuration

Set paths via environment variables or code:

• SQ_LIB_DIR: Library directory path
• SQ_DLL_PATH: DLL path (optional, auto-detected)

Requirements

• Python 3.8+
• Windows (x64)
• Siroquant V5