Development

Information

Contributing

We welcome contributions and hope this guide will make the gpaw-tools code repository easier to understand. It is important to mention that the gpaw-tools software development is run voluntarily and therefore we need to build a community that can support user questions, attract new users, maintain documentation, write tutorials and develop new features to make this software a useful tool for all users.

Being Respectful

Please show empathy and kindness towards other people, other software, and communities that work diligently to develop other tools.

In pull requests and issues, please do not speak in a way that negatively portrays other people or their work.

Cloning the Source Repository

Before cloning the source repository to your computer, please visit the installation page of gpaw-tools to install ASE, GPAW and other all needed packages to your computer. Then, you can clone the source of the gpaw-tools from related repository: Main Github repository by:

git clone https://github.com/lrgresearch/gpaw-tools.git
cd gpaw-tools

Questions

We do not have any email-list, IRC channel, Slack room, etc.

For general questions about the project, and all other things, we will use Discussions page of Github repository.
For more technical problems, you are welcome to create an issue on the Issues page of Github repository. Posting to the issues page allows community members with the required expertise to answer your question, and the information obtained remains available to other users on the issues page for future usage.

Reporting Bugs and Feature Requests

If you encounter any bugs, crashes or quirks while using the code, please report it on the Issues page with an appropriate tag so that the developers can take care of it immediately. When reporting an issue, please be overly descriptive so we can reproduce it. If possible, provide trackbacks, screenshots and sample files to help us resolve the issue. For reporting a bug, please create an issue with the “Bug report” template.

Please do not hesitate to submit ideas for improvements to the gpaw-tools software. To suggest an improvement, please create an Issue with the “Feature Request” template. Please use a descriptive and extensive information (links, videos, possible screenshots etc.) to help the developers to implement this functionality.

Contributing New Code

If you have an idea to solve a bug or implementing a new feature, please first create an issue as a bug report/feature request and we can use that issue as a discussion thread to resolve the implementation of the contribution.

Licensing

All code is licensed under the MIT License. If you didn’t write the code yourself, it’s your responsibility to make sure the existing license is compatible and included with the contributed files.

New Release

In each new release, the following steps must be completed.

Update version variable in gpawsolve.py (Approximate place is line 168) as vYY.m.x. Here YY is year and m (or mm) is month, and x is the step number of release for that month. There is no minor or major release.
Update version variable in asapsolve.py (Approximate place is line 77) as vYY.m.x. Here YY is year and m (or mm) is month, and x is the step number of release for that month. There is no minor or major release.
Click Draft a new releaseon releases page and create a new tag with the version number.
Give a general title, give some highlights information, write Release Notes (copy/paste from gh-pages/releasenotes.md webpage).
Select Create a discussion for this release and then finish release.
Update version variable in gpawsolve.py and asapsolve.py as vYY.m.y. Here y= (x+1)b1. For example for x=0 -> y=1b1 for x=1 -> y=2b1 …etc…
Update gh-pages/releasenotes.md
Update gh-pages/index.md