https://github.com/vitroid/pygas

Molecular Dynamics of Gases
https://github.com/vitroid/pygas

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Molecular Dynamics of Gases

• Host: GitHub
• URL: https://github.com/vitroid/pygas
• Owner: vitroid
• Created: 2019-04-12T05:22:11.000Z (about 7 years ago)
• Default Branch: master
• Last Pushed: 2022-10-25T12:29:26.000Z (over 3 years ago)
• Last Synced: 2025-01-21T08:44:58.260Z (over 1 year ago)
• Language: Python
• Size: 60.5 KB
• Stars: 0
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md

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README

          
# PyGas

PyGas is a collection of molecular dynamics simulation codes for demonstration written in Python.

## Environment

[Anaconda](https://www.anaconda.com) is recommended.

## Requirement

Install the following packages in advance. They are available via `pip` package manager.

* Numpy

* pygame

`ffmpeg` is required to record the video.

## Files

### `harddisk.py`: Hard disks or hard spheres.

    pygame 2.1.2 (SDL 2.0.18, Python 3.9.10)

    Hello from the pygame community. https://www.pygame.org/contribute.html

    usage: harddisk.py [-h] [--version] [--atoms 32] [--record 32] [--dt 0.1]

                       [--temp 1.0] [--cell 10,10] [--hist] [--flight]

                       [basename]

    

    Molecular dynamics of hard spheres. (version 0.1)

    

    positional arguments:

      basename              Basename of the output file.

    

    optional arguments:

      -h, --help            show this help message and exit

      --version, -V         show program's version number and exit

      --atoms 32, -a 32     Specify number of atoms.

      --record 32, -r 32    Record the first x frames in a mp4 file.

      --dt 0.1, -d 0.1      Step interval.

      --temp 1.0, -t 1.0    Specify the initial temperature in kT.

      --cell 10,10, -c 10,10

                            Specify the cell shape.

      --hist, -H            Show velocity histograms.

      --flight, -f          Output time-of-flight infos.

### `LennardJones.py`: Lennard-Jones gas.

    pygame 2.1.2 (SDL 2.0.18, Python 3.9.10)

    Hello from the pygame community. https://www.pygame.org/contribute.html

    usage: LennardJones.py [-h] [--version] [--atoms 32] [--vel 1] [--dt 0.1]

                           [--temp 1.0] [--cell 10,10] [--hist] [--debug]

                           [--quiet]

                           [basename]

    

    Molecular dynamics of Lennard-Jones gas. (version 0.1)

    

    positional arguments:

      basename              Basename of the output file.

    

    optional arguments:

      -h, --help            show this help message and exit

      --version, -V         show program's version number and exit

      --atoms 32, -a 32     Specify number of atoms.

      --vel 1, -v 1         Output velocity list every i steps.

      --dt 0.1, -d 0.1      Step interval.

      --temp 1.0, -t 1.0    Specify the initial temperature in kT.

      --cell 10,10, -c 10,10

                            Specify the cell shape.

      --hist, -H            Show velocity histograms.

      --debug, -D           Show debug messages.

      --quiet, -Q           Suppress messages.

----

# PyGas

PyGasはlPythonで書かれた気体分子運動のデモ用の分子動力学プログラムです。

## 環境

[Anaconda](https://www.anaconda.com)のPython環境を推奨します。

## 必要なもの

以下のパッケージをあらかじめインストールして下さい。これらは`pip`でインストールできます。

* Numpy

* pygame

## ファイル

### `harddisk.py`: 剛体円盤、剛体球のシミュレーション。

    pygame 2.1.2 (SDL 2.0.18, Python 3.9.10)

    Hello from the pygame community. https://www.pygame.org/contribute.html

    usage: harddisk.py [-h] [--version] [--atoms 32] [--record 32] [--dt 0.1]

                       [--temp 1.0] [--cell 10,10] [--hist] [--flight]

                       [basename]

    

    Molecular dynamics of hard spheres. (version 0.1)

    

    positional arguments:

      basename              Basename of the output file.

    

    optional arguments:

      -h, --help            show this help message and exit

      --version, -V         show program's version number and exit

      --atoms 32, -a 32     Specify number of atoms.

      --record 32, -r 32    Record the first x frames in a mp4 file.

      --dt 0.1, -d 0.1      Step interval.

      --temp 1.0, -t 1.0    Specify the initial temperature in kT.

      --cell 10,10, -c 10,10

                            Specify the cell shape.

      --hist, -H            Show velocity histograms.

      --flight, -f          Output time-of-flight infos.

### `LennardJones.py`: Lennard-Jonesガスのシミュレーション。

    pygame 2.1.2 (SDL 2.0.18, Python 3.9.10)

    Hello from the pygame community. https://www.pygame.org/contribute.html

    usage: LennardJones.py [-h] [--version] [--atoms 32] [--vel 1] [--dt 0.1]

                           [--temp 1.0] [--cell 10,10] [--hist] [--debug]

                           [--quiet]

                           [basename]

    

    Molecular dynamics of Lennard-Jones gas. (version 0.1)

    

    positional arguments:

      basename              Basename of the output file.

    

    optional arguments:

      -h, --help            show this help message and exit

      --version, -V         show program's version number and exit

      --atoms 32, -a 32     Specify number of atoms.

      --vel 1, -v 1         Output velocity list every i steps.

      --dt 0.1, -d 0.1      Step interval.

      --temp 1.0, -t 1.0    Specify the initial temperature in kT.

      --cell 10,10, -c 10,10

                            Specify the cell shape.

      --hist, -H            Show velocity histograms.

      --debug, -D           Show debug messages.

      --quiet, -Q           Suppress messages.