Software
This page provides an overview of the software our group uses. Detailed descriptions of simulation codes and other python codes (i.e., fireworks, atomate) are on following pages in this section.
A brief summary of our software stack includes:
We also heavily use the Materials Project database.
Additional software used by many members of our group include:
- Ovito - Molecular visualization software especially good for molecular dynamics trajectories. We have a group license for the pro version. If you feel you'll be actively using OVITO Pro, please contact Qian Chen for the group license key.
If you are a Windows user, consider making use of the following:
To learn how to use the software stack, you can consult the documentation of the individual codebases as well as review the following resources:
- The 2018 Materials Project workshop (note that MatMethods is now called atomate): https://github.com/materialsproject/workshop-2018
If you have a specific question, sometimes the easiest solution is to post it to the Slack group and crowdsource the answer (or just ask Shyam).
If you have problems with software, and in particular the software maintained by our group and our collaborators, you should contact the appropriate help group. The documentation for the software will list what that channel is; if not, try the Github Issues page. If you are reaching out for help, try to provide everything needed to quickly reproduce and debug the problem (files, test code, etc).
Two other ways to get software help that are more self-guided are:
- If you are having trouble using a particular class or function, look for unit tests within the code, which often demonstrate how to use the class or function
- If the class or function has a unique name (e.g., MaterialsProjectCompatibility), another option is to both Google and search on github.com for the particular class/function. The github.com search will often reveal code snippets from users all around the world.
Special thanks to the original authors of this page: John Dagdelen and Eric Sivonxay