zincware/MDSuite

"""
MDSuite: A Zincwarecode package.

License
-------
This program and the accompanying materials are made available under the terms
of the Eclipse Public License v2.0 which accompanies this distribution, and is
available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information
-------------------
email: zincwarecode@gmail.com
github: https://github.com/zincware
web: https://zincwarecode.com/

Citation
--------
If you use this module please cite us with:

Summary
-------
"""
import re
from os import path
from pathlib import Path

import GPUtil
import scooby

from mdsuite.utils.exceptions import NoGPUInSystem


class Report(scooby.Report):
    """A class for custom scooby.Report."""

    def __init__(
        self,
        additional: list = None,
        ncol: int = 3,
        text_width: int = 80,
        sort: bool = False,
        gpu=True,
    ):
        """Generate a :class:`scooby.Report` instance.

        Parameters
        ----------
        additional : list(ModuleType), list(str)
            List of packages or package names to add to output information.
        ncol : int, optional
            Number of package-columns in html table; only has effect if
            ``mode='HTML'`` or ``mode='html'``. Defaults to 3.
        text_width : int, optional
            The text width for non-HTML display modes
        sort : bool, optional
            Alphabetically sort the packages
        gpu : bool
            Gather information about the GPU. Defaults to ``True`` but if
            experiencing renderinng issues, pass ``False`` to safely generate
            a report.

        """
        # Mandatory packages.
        here = path.abspath(path.dirname(__file__))
        main_mdsuite_folder = Path(path.dirname(path.dirname(here)))  # go two folders up
        requirements_file = main_mdsuite_folder / "requirements.txt"

        requirements = []
        with open(requirements_file, "r") as requirements_file:
            # Parse requirements.txt, ignoring any commented-out lines.
            for line in requirements_file:
                if line.startswith("#"):
                    continue
                requirements.append(re.split(r"[^a-zA-Z0-9._-]", line)[0])

        # add yaml and remove PyYAML...the package is called in one way and then it
        # is imported in another...
        requirements.append("yaml")
        requirements.remove("PyYAML")

        requirements.append("MDSuite")

        try:
            gpus = GPUtil.getGPUs()

            list_gpus = []
            for gpu in gpus:
                # get the GPU id
                gpu_id = gpu.id
                # name of GPU
                gpu_name = gpu.name
                # get total memory
                gpu_total_memory = f"{gpu.memoryTotal}MB"
                list_gpus.append(("GPU ID", gpu_id))
                list_gpus.append(("GPU Name", gpu_name))
                list_gpus.append(("GPU Total Memory", gpu_total_memory))
        except NoGPUInSystem:
            list_gpus = [("GPU NAME", "No Info Available")]

        scooby.Report.__init__(
            self,
            additional=additional,
            core=requirements,
            ncol=ncol,
            text_width=text_width,
            sort=sort,
            extra_meta=list_gpus,
        )