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nhew1994 merged 3 commits into from
Mar 22, 2026
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Docs/update readme #209

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be9e7ac
Revise README for clarity and additional features
nhew1994 Mar 21, 2026
0ec8d53
Refactor README.md for better structure and clarity
nhew1994 Mar 21, 2026
6783c9a
Restore and format README.md content
nhew1994 Mar 22, 2026
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Expand Up @@ -64,14 +64,16 @@ Then, browse the `examples` folder to explore and run the example notebooks:

[![Open in GitHub Codespaces](https://github.com/codespaces/badge.svg)](https://codespaces.new/PhasesResearchLab/dfttk?quickstart=1)

The Configuration examples involve running VASP workflows. These require a system with VASP installed (typically an HPC environment) and cannot be executed in GitHub Codespaces.

| Notebooks | Description |
|--------------|-------------|
| DebyeGruneisen | Compute and plot vibrational contributions to the Helmholtz energy using the Debye–Grüneisen model for Al |
| ThermalElectronic | Compute and plot thermal electronic contributions to the Helmholtz energy for Al using Fermi–Dirac statistics and the electronic DOS|
| Configuration | Orchestrate VASP workflows to compute all contributions to $F_k$, with post-processing, plotting, and MongoDB storage for Al and Fe<sub>3</sub>Pt|

## Documentation
For a comprehensive description of **DFTTK** and its capabilities, please refer to the [Official Documentation](https://www.dfttk.org/en/main/).
For a more comprehensive description of DFTTK and its capabilities, please refer to the [Official Documentation](https://www.dfttk.org/en/main/).

> **Note:** The documentation is currently under construction. Some sections may be incomplete or subject to change.

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