|
| 1 | +{ |
| 2 | + "cells": [ |
| 3 | + { |
| 4 | + "cell_type": "markdown", |
| 5 | + "metadata": {}, |
| 6 | + "source": [ |
| 7 | + "# `pymatgen` issue repro template\n", |
| 8 | + "\n", |
| 9 | + "[Codespaces](https://docs.github.com/codespaces/overview) enable you to effortlessly reproduce and debug Pymatgen issues.\n", |
| 10 | + "\n", |
| 11 | + "- Skip the hassle of environment setup\n", |
| 12 | + "- Streamline information collection for faster issue reports\n" |
| 13 | + ] |
| 14 | + }, |
| 15 | + { |
| 16 | + "cell_type": "code", |
| 17 | + "execution_count": null, |
| 18 | + "metadata": {}, |
| 19 | + "outputs": [], |
| 20 | + "source": [ |
| 21 | + "# Collect Python version, pymatgen version and current date\n", |
| 22 | + "from __future__ import annotations\n", |
| 23 | + "\n", |
| 24 | + "import platform\n", |
| 25 | + "import sys\n", |
| 26 | + "from datetime import datetime\n", |
| 27 | + "from importlib.metadata import version\n", |
| 28 | + "\n", |
| 29 | + "print(f\"date: {datetime.today():%Y-%m-%d}\")\n", |
| 30 | + "print(f\"Python version: {sys.version.split()[0]}\")\n", |
| 31 | + "print(f\"pymatgen version: {version('pymatgen')}\")\n", |
| 32 | + "print(f\"OS: {platform.system()} {platform.release()}\")" |
| 33 | + ] |
| 34 | + }, |
| 35 | + { |
| 36 | + "cell_type": "markdown", |
| 37 | + "metadata": {}, |
| 38 | + "source": [ |
| 39 | + "## Code to reproduce issue goes below\n" |
| 40 | + ] |
| 41 | + }, |
| 42 | + { |
| 43 | + "cell_type": "code", |
| 44 | + "execution_count": null, |
| 45 | + "metadata": {}, |
| 46 | + "outputs": [], |
| 47 | + "source": [ |
| 48 | + "# Your code to reproduce issue goes here, for example:\n", |
| 49 | + "from pymatgen.core.structure import Molecule\n", |
| 50 | + "\n", |
| 51 | + "c_monox = Molecule([\"C\", \"O\"], [[0.0, 0.0, 0.0], [0.0, 0.0, 1.2]])\n", |
| 52 | + "print(c_monox)" |
| 53 | + ] |
| 54 | + }, |
| 55 | + { |
| 56 | + "cell_type": "markdown", |
| 57 | + "metadata": {}, |
| 58 | + "source": [ |
| 59 | + "### Now share the code and outputs in a [new GitHub issue](https://github.com/materialsproject/pymatgen/issues/new?&labels=bug&template=bug_report.yaml)\n" |
| 60 | + ] |
| 61 | + } |
| 62 | + ], |
| 63 | + "metadata": { |
| 64 | + "kernelspec": { |
| 65 | + "display_name": "Python 3", |
| 66 | + "language": "python", |
| 67 | + "name": "python3" |
| 68 | + }, |
| 69 | + "language_info": { |
| 70 | + "codemirror_mode": { |
| 71 | + "name": "ipython", |
| 72 | + "version": 3 |
| 73 | + }, |
| 74 | + "file_extension": ".py", |
| 75 | + "mimetype": "text/x-python", |
| 76 | + "name": "python", |
| 77 | + "nbconvert_exporter": "python", |
| 78 | + "pygments_lexer": "ipython3", |
| 79 | + "version": "3.11.6" |
| 80 | + } |
| 81 | + }, |
| 82 | + "nbformat": 4, |
| 83 | + "nbformat_minor": 2 |
| 84 | +} |
0 commit comments