n720720 / lindemann Goto Github PK

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I ran your code, but there are still some questions, I hope you can help answer them, thank you.

❓ Question

1. Is the data in Figure 2 a rapid heating process?

2. Can you share the data in Figure 2?

3. For the last lindemann value output in the program, why is it divided by nframes and not divided by n-1

📎 Additional context

🐛 Bug Report

Hello, when I run the 'lindemann -p 459_02.lammpstrj' using the example in test/test_example, it shows 'multiprocessing is implemented only for the -t flag' and doesn't have PDF file.

Environment

• OS: Linux
• Python version, get it with: python 3.8, lindemann-0.4.0

Screenshots

Hi

Is this library still maintained?
It is stated in the Precautions-section that an update will be made when numpy.nanmean has axis functionality. I believe that this is the case now.

I am very interested in using your library for my research and was very excited when I found it. However, I am currently getting segmentation faults running the -f flag on a desktop, presumably because I run out of memory. Systems contains 1000's of atoms, so it could be a problem. Do you have an estimate on the runtime benchmark vs systemsize of the code?

Thank you in advance
Kasper

Dependabot can't resolve your Python dependency files.

As a result, Dependabot couldn't update your dependencies.

The error Dependabot encountered was:

Creating virtualenv lindemann-be9HT7TC-py3.7 in /home/dependabot/.cache/pypoetry/virtualenvs
Updating dependencies
Resolving dependencies...

  PackageNotFound

  Package shiboken2 (5.15.0) not found.

  at /usr/local/.pyenv/versions/3.7.9/lib/python3.7/site-packages/poetry/repositories/pool.py:144 in package
      140│                     self._packages.append(package)
      141│ 
      142│                     return package
      143│ 
    → 144│         raise PackageNotFound("Package {} ({}) not found.".format(name, version))
      145│ 
      146│     def find_packages(
      147│         self, dependency,
      148│     ):

If you think the above is an error on Dependabot's side please don't hesitate to get in touch - we'll do whatever we can to fix it.

View the update logs.