Welcome to the LatticeFinder documentation!¶
Section author: Geoffrey Weal <email@example.com>
Section author: Dr. Anna Garden <firstname.lastname@example.org>
Group page: https://blogs.otago.ac.nz/annagarden/
What is LatticeFinder¶
LatticeFinder is a program for finding the optimum lattice constant for a bulk 3D system (and at some point 2D systems as well).
Try LatticeFinder before you Clone/Pip/Conda (on Binder/Jupter Notebooks)!¶
If you are new to the LatticeFinder program, it is recommended try it out by running LatticeFinder live on our interactive Jupyter+Binder page before you download it. On Jupyter+Binder, you can play around with the LatticeFinder program on the web. You do not need to install anything to try LatticeFinder out on Jupyter+Binder.
Click the Binder button below to try LatticeFinder out on the web! (The Binder page may load quickly or may take 1 or 2 minutes to load)
It is recommended to read the installation page before using the LatticeFinder program. See Installation: Setting Up the LatticeFinder Program and Pre-Requisites Packages for more information. Note that you can install LatticeFinder through
Table of Contents¶
- How the LatticeFinder program works
- Installation: Setting Up LatticeFinder and Pre-Requisites Packages
- Run_LatticeFinder.py - How to run LatticeFinder
- How to perform LatticeFinder with VASP calculations
- How to manually enter energy results into LatticeFinder
- A guide for efficiently using LatticeFinder to obtain the optimal lattice constants
- Examples of Running LatticeFinder with Run_LatticeFinder.py
- Helpful Programs to run LatticeFinder
- What to make sure is done before running any of these scripts.
Run_LatticeFinder_submitSL_slurm.py- How to execute all VASP jobs individually as single jobs on slurm for lattice constant calculations
Run_overall_LatticeFinder_submitSL_slurm.py- How to execute all your VASP jobs that have been collected together as packets for submission to slurm
LatticeFinder_Tidy_Finished_Jobs.py- How to …
- Python Module Index