"""
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
[docs]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,
)