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Reporting a problem

Problems and questions go to the issue tracker. show_versions prints what a report needs to say about the installation and the machine: paste its output into the issue.

import mdapy as mp

mp.show_versions()

MDAPY          2.0.0
Atom indices   32 bits
Python         3.13.16 | packaged by Anaconda, Inc. | (main, Oct  1 2026, 20:19:24) [Clang 20.1.8 ]
Platform       macOS-27.0.1-arm64-arm-64bit-Mach-O

CPU            Apple M5
Logical CPUs   10, 10 usable
MDAPY threads  10
Memory         24.0 GB
GPU            Apple M5 (Metal, ray tracing)
FFmpeg         not found

numpy          2.5.4 (accelerate)
polars         2.0.0

ase            3.29.0
freud-analysis 3.6.1
lammps         2026.9.30
matplotlib     3.11.2
ovito          3.17.1
pymatgen-core  2026.10.16
seekpath       2.2.2
spglib         not installed

Parameters

Name Type Default Meaning
file text stream the standard output Where to print the report. 
import mdapy as mp

with open("report.txt", "w") as report:
    mp.show_versions(file=report)

What it tells

Line Meaning
Atom indices 32 bits, or 64 in a build for more atoms (64-bit atom indices).
Logical CPUs Those of the machine, and how many of them this process may use: fewer in a job of a cluster or under taskset.
MDAPY threads How many threads MDAPY is using now (Parallelism).
GPU The one that traces pictures and how, or none found (Pictures on the GPU).
FFmpeg Whether movies can be written.
numpy Its version and, in brackets, the linear algebra library as numpy names it. On conda-forge that is only blas, whichever library conda installed.
numpy, polars What MDAPY requires.
The packages below them What the code of MDAPY uses when they are installed, each for a feature of its own.

The versions of the packages are read from their installed files, so nothing is imported, and the report takes less than a second.

What to write

The bug report form of the issue tracker asks for what lets a problem be reproduced:

  • what happened, and what you expected;
  • the shortest script that shows the problem and runs as it is, with a structure from build_crystal if the problem allows it, or else the smallest file that shows it;
  • the full message of the error, all of the traceback;
  • the output of show_versions.