https://github.com/klarh/hoomd_flowws

A library for modular HOOMD-Blue workflows
https://github.com/klarh/hoomd_flowws

hoomd-blue molecular-dynamics molecular-simulation python simulation workflows

Last synced: 30 days ago
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A library for modular HOOMD-Blue workflows

• Host: GitHub
• URL: https://github.com/klarh/hoomd_flowws
• Owner: klarh
• License: mit
• Created: 2019-03-01T14:58:19.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2021-06-11T12:05:28.000Z (over 3 years ago)
• Last Synced: 2024-11-06T17:57:50.552Z (3 months ago)
• Topics: hoomd-blue, molecular-dynamics, molecular-simulation, python, simulation, workflows
• Language: Python
• Size: 91.8 KB
• Stars: 1
• Watchers: 3
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Changelog: changelog.md
  • License: LICENSE

Awesome Lists containing this project

README

        

## Introduction

`hoomd_flowws` is an in-development set of modules to create reusable

scientific workflows using

[hoomd-blue](https://github.com/glotzerlab/hoomd-blue). While the

python API of hoomd-blue holds enormous possibility for scriptability

(including making projects like this possible in the first place),

this flexibility can also lead to poorly-structured, rigid script

workflows if not carefully managed. The aim of this project is to

formulate a set of robust, modular individual components that can be

composed to perform most common workflows.

`hoomd-flowws` is being developed in conjunction with

[flowws](https://github.com/klarh/flowws).

## Installation

Install `hoomd_flowws` from PyPI:

```

pip install hoomd_flowws

```

Alternatively, install from source:

```

pip install git+https://github.com/klarh/hoomd_flowws.git#egg=hoomd_flowws

```

## Documentation

Browse more detailed documentation

[online](https://hoomd_flowws.readthedocs.io) or build the sphinx

documentation from source:

```

git clone https://github.com/klarh/hoomd_flowws

cd hoomd_flowws/doc

pip install -r requirements.txt

make html

```