From aa7d0b6446dd29ffc7ccbaf4c4f7d25af710da30 Mon Sep 17 00:00:00 2001 From: hauck-as Date: Mon, 11 Nov 2024 21:01:11 -0500 Subject: [PATCH] Update documentation --- CITATION.cff | 2 +- docs/GaN_findTDE_example.ipynb | 1 + docs/Tutorials.rst | 4 +--- docs/conf.py | 2 +- docs/dev_todo.md | 6 ------ docs/index.rst | 7 +++++++ 6 files changed, 11 insertions(+), 11 deletions(-) create mode 120000 docs/GaN_findTDE_example.ipynb diff --git a/CITATION.cff b/CITATION.cff index ef060f2..60869a3 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -5,6 +5,6 @@ authors: given-names: "Alexander" orcid: "https://orcid.org/0000-0002-6402-2343" title: "findTDE" -version: 1.1.5 +version: 1.1.6 date-released: 2023-09-27 url: "https://github.com/hauck-as/findTDE" diff --git a/docs/GaN_findTDE_example.ipynb b/docs/GaN_findTDE_example.ipynb new file mode 120000 index 0000000..825dcca --- /dev/null +++ b/docs/GaN_findTDE_example.ipynb @@ -0,0 +1 @@ +../examples/GaN_findTDE_example.ipynb \ No newline at end of file diff --git a/docs/Tutorials.rst b/docs/Tutorials.rst index 297a9ca..a5b78bb 100644 --- a/docs/Tutorials.rst +++ b/docs/Tutorials.rst @@ -9,6 +9,4 @@ Example calculations using ``findTDE`` with ``VASP`` and ``LAMMPS`` including da .. toctree: :maxdepth: 2 - GaN VASP - GaN LAMMPS - AlN VASP \ No newline at end of file + GaN_findTDE_example \ No newline at end of file diff --git a/docs/conf.py b/docs/conf.py index 2d8cb24..6bbbea5 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -8,7 +8,7 @@ author = 'Alexander S. Hauck' release = '1.1' -version = '1.1.5' +version = '1.1.6' # -- General configuration diff --git a/docs/dev_todo.md b/docs/dev_todo.md index bea474a..69462e8 100644 --- a/docs/dev_todo.md +++ b/docs/dev_todo.md @@ -1,10 +1,4 @@ # `findTDE` upcoming work -* remove dependence on slurm submission script and make more transferrable --> how to do: need most of script to operate in typical directory and exclusively perform VASP calculations outside - * script itself may be fine, just replacing slurm submission with vasp execution - * maybe use flags in pbs script to determine when to perform elsewhere: execute find_tde until specific comment line, perform a command, then continue original script - * could set up multiple functions then on script call, execute certain functions - * option to specify separate directory for executing vasp? * add in VASP ML utility ## multi_tde.py diff --git a/docs/index.rst b/docs/index.rst index 7bd9f5a..85678c8 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -78,3 +78,10 @@ If you use ``findTDE`` in your research, please cite: Acknowledgements ---------------- The ``findTDE`` code was developed by Alexander Hauck, Dr. Mia Jin, and Dr. Blair Tuttle at The Pennsylvania State University. + +.. toctree:: + :hidden: + :caption: Usage + :maxdepth: 4 + + Tutorials \ No newline at end of file