From be9e7ac1c40a9c12d4e4582811ac9bb387fd13c3 Mon Sep 17 00:00:00 2001 From: "Nigel L. E. Hew" <77617652+nhew1994@users.noreply.github.com> Date: Fri, 20 Mar 2026 23:01:07 -0400 Subject: [PATCH 1/3] Revise README for clarity and additional features Updated README.md to include additional information and formatting. --- README.md | 2 ++ 1 file changed, 2 insertions(+) diff --git a/README.md b/README.md index 18d989e..2b7d684 100644 --- a/README.md +++ b/README.md @@ -64,6 +64,8 @@ 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 involves 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 | From 0ec8d53be76a3cc13bf298f4f558e9e703016f14 Mon Sep 17 00:00:00 2001 From: "Nigel L. E. Hew" <77617652+nhew1994@users.noreply.github.com> Date: Fri, 20 Mar 2026 23:04:35 -0400 Subject: [PATCH 2/3] Refactor README.md for better structure and clarity Updated README.md to improve formatting and content clarity. --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 2b7d684..7afebbc 100644 --- a/README.md +++ b/README.md @@ -73,7 +73,7 @@ The Configuration examples involves running VASP workflows. These require a syst | Configuration | Orchestrate VASP workflows to compute all contributions to $F_k$, with post-processing, plotting, and MongoDB storage for Al and Fe3Pt| ## 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. From 6783c9adbc8a4d866b5f46b7fa34c310cf61f352 Mon Sep 17 00:00:00 2001 From: "Nigel L. E. Hew" <77617652+nhew1994@users.noreply.github.com> Date: Sun, 22 Mar 2026 06:32:37 -0400 Subject: [PATCH 3/3] Restore and format README.md content Restored README content with proper formatting and structure. --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 7afebbc..d9eb7ef 100644 --- a/README.md +++ b/README.md @@ -64,7 +64,7 @@ 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 involves running VASP workflows. These require a system with VASP installed (typically an HPC environment) and cannot be executed in GitHub Codespaces. +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 | |--------------|-------------|