.. DO NOT EDIT.
.. THIS FILE WAS AUTOMATICALLY GENERATED BY SPHINX-GALLERY.
.. TO MAKE CHANGES, EDIT THE SOURCE PYTHON FILE:
.. "examples/advanced/run_chemkin_workbench_gui.py"
.. LINE NUMBERS ARE GIVEN BELOW.

.. only:: html

    .. note::
        :class: sphx-glr-download-link-note

        :ref:`Go to the end <sphx_glr_download_examples_advanced_run_chemkin_workbench_gui.py>`
        to download the full example code.

.. rst-class:: sphx-glr-example-title

.. _sphx_glr_examples_advanced_run_chemkin_workbench_gui.py:

.. _ref_run_chemkin_java_gui:

===================================
Run Chemkin Workbench GUI in Python
===================================
GUI workflow for running Chemkin Workbench from Python.

This GUI wraps the high-level workflow used to launch Chemkin Workbench from
the command line, which consists of the following steps:
1) generate a platform-specific run script,
2) execute the script with subprocess.

.. GENERATED FROM PYTHON SOURCE LINES 37-39

Import PyChemkin packages and start the logger
==============================================

.. GENERATED FROM PYTHON SOURCE LINES 39-47

.. code-block:: Python

    from pathlib import Path
    import platform
    import subprocess

    from ansys.chemkin.core import Color
    from ansys.chemkin.core.chemistry import chemkin_bin_dir
    from ansys.chemkin.core.logger import logger


.. GENERATED FROM PYTHON SOURCE LINES 48-53

Establish the chemkin runtime environment
=========================================
The batch script to establish the chemkin runtime environment is platform
dependent. The first task is to find out the platform and the shell environment.
Then you will run the environment setup script accordingly.

.. GENERATED FROM PYTHON SOURCE LINES 53-153

.. code-block:: Python


    # Get local Ansys Chemkin installation bin folder
    ckbin = Path(chemkin_bin_dir())

    # Configure platform-dependent executable/env names.
    under_win = platform.system() == "Windows"
    if under_win:
        # Windows platform
        env_file = "run_chemkin_env_setup.bat"
        run_env_path = ckbin / env_file
        java_file = "run_rdworkbench.bat"
        run_java_path = ckbin / java_file

    elif platform.system() == "Linux":
        # Linux platform
        env_file = "chemkin_setup.ksh"
        run_env_path = ckbin / env_file
        java_file = "run_rdworkbench.ksh"
        run_java_path = ckbin / java_file
    else:
        raise RuntimeError(f"Unsupported platform: {platform.system()}")
    # check files exist
    if not run_env_path.is_file():
        raise FileNotFoundError(f"Chemkin setup script not found: {run_env_path}")
    if not run_java_path.is_file():
        raise FileNotFoundError(f"Chemkin GUI launcher not found: {run_java_path}")

    # Create run script.
    if under_win:
        # Windows platform
        script_path = Path.cwd() / "RUN_CKjob_gui.bat"
        with script_path.open("w", encoding="utf-8") as script:
            script.write("@REM Generated by run_chemkin_workbench_gui.py\n")
            script.write(f'@CALL "{run_env_path}"\n')
            script.write("@SET MKL_NUM_THREADS=1\n")
            script.write("@SET OMP_NUM_THREADS=1\n")
            script.write("@SET XERCES_DISABLE_DTD=1\n")
            script.write(f'@CALL "{run_java_path}"\n')
            script.write(r"@IF %ERRORLEVEL% NEQ 0 EXIT /B %ERRORLEVEL%")
            script.write("\n")
    else:
        # Linux platform
        script_path = Path.cwd() / "RUN_CKjob_gui.sh"
        with script_path.open("w", encoding="utf-8") as script:
            script.write("#!/bin/bash\n")
            script.write("set -e\n")
            script.write(f'. "{run_env_path}"\n')
            script.write("export MKL_NUM_THREADS=1\n")
            script.write("export OMP_NUM_THREADS=1\n")
            script.write("export XERCES_DISABLE_DTD=1\n")
            script.write(f'. "{run_java_path}"\n')

    logger.info(f"Created run script: {script_path}")

    # Execute run script with subprocess.
    try:
        if under_win:
            run_cmd = ["cmd", "/d", "/c", str(script_path)]
        else:
            run_cmd = ["bash", str(script_path)]

        result = subprocess.run(
            run_cmd,
            capture_output=True,
            text=True,
            check=True,
            shell=False,
        )
        # Log stderr if they exist.
        if result.stderr:
            msg = [
                Color.PURPLE,
                "--- stderr ---\n",
                Color.SPACEx6,
                result.stderr.rstrip(),
                Color.END,
            ]
            this_msg = Color.SPACE.join(msg)
            logger.error(this_msg)
    except subprocess.CalledProcessError as e:
        if not e.returncode == 1:  # return code 1 is expected when user closes the GUI
            logger.error(f"Chemkin Java GUI failed with return code {e.returncode}")
            result = e  # capture the error output for logging
            if result.stderr:
                msg = [
                    Color.PURPLE,
                    "process error\n",
                    Color.SPACEx6,
                    result.stderr.rstrip(),
                    Color.END,
                ]
                this_msg = Color.SPACE.join(msg)
                logger.error(this_msg)

    # clean up run script
    try:
        script_path.unlink()
        logger.info(f"Deleted run script: {script_path}")
    except Exception as e:
        logger.warning(f"Failed to delete run script: {script_path}. Error: {e}")


.. _sphx_glr_download_examples_advanced_run_chemkin_workbench_gui.py:

.. only:: html

  .. container:: sphx-glr-footer sphx-glr-footer-example

    .. container:: sphx-glr-download sphx-glr-download-jupyter

      :download:`Download Jupyter notebook: run_chemkin_workbench_gui.ipynb <run_chemkin_workbench_gui.ipynb>`

    .. container:: sphx-glr-download sphx-glr-download-python

      :download:`Download Python source code: run_chemkin_workbench_gui.py <run_chemkin_workbench_gui.py>`

    .. container:: sphx-glr-download sphx-glr-download-zip

      :download:`Download zipped: run_chemkin_workbench_gui.zip <run_chemkin_workbench_gui.zip>`


.. only:: html

 .. rst-class:: sphx-glr-signature

    `Gallery generated by Sphinx-Gallery <https://sphinx-gallery.github.io>`_