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John Whiting john.whiting@niwa.co.nz committed May 29, 2024
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6 changes: 3 additions & 3 deletions README.md
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This repository hosts the content of 'Using resources effectively with VASP: exploring GPU and machine learning capability'.
This repository hosts the content of Using resources effectively with VASP: exploring GPU and machine learning capability.

Workshop atendees can follow along with the material deployed using GitHub Pages, [here](https://johnryder23.github.io/VASP_workshop/).

The only other material needed are the scripts located in in the './content' directory of this repository. Simply clone this repo (with 'git clone git@github.com:Johnryder23/VASP_workshop.git') and the navigate into 'VASP_workshop/content'. The rest of the nessessary configurations are provided by host machine, Mahuika.
The only other material needed are the scripts located in in the `./content` directory of this repository. Simply clone this repo (with `git clone git@github.com:Johnryder23/VASP_workshop.git`) and the navigate into `VASP_workshop/content`. The rest of the nessessary configurations are provided by the host machine, Mahuika.


## If you would like to contribute to this workshop

Commits to the 'main' branch are deployed automatically at https://johnryder23.github.io/VASP_workshop/ .
Commits to the `main` branch are deployed automatically at https://johnryder23.github.io/VASP_workshop/ .

If you would like to make your own edits and deploy them, create a new branch and install MkDocs in a Python virtual environment:
```
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8 changes: 4 additions & 4 deletions docs/interactive_job.md
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## General
This calculation is a standard ionic and electronic energy minimisation for ethane in vacuum. Because this calculation is short, we will run it interactively from the command line and use a Bash script to set up and submit the calculation.
This calculation is a standard ionic and electronic energy minimisation for ethane in vacuum. Because the calculation is short, it can be run interactively from the command line. A Bash script will be used to set up and submit the calculation.


To start an interactive Slurm job, we will execute `srun` directly from the terminal. Using `srun` instead of `sbatch` submits a parallel job (using MPI) for execution in real time, and prints 'stdout' and 'stderr' to the terminal.
To start an interactive Slurm job, we will execute `srun` directly - and not from *within* a batch script sumitted with `sbatch`. Subbmitting with `srun` instead of `sbatch` makes the job execute in real time, or, in other words, reads `stdin` from the terminal and prints 'stdout' and 'stderr' to the terminal.

!!! note
running a job in this way means if your connection with NeSI drops, the job will fail - as 'stdin'is diretly from the terminal. Therefore running jobs interactively is only appropriate for short calculations.
!!! warning
running a job in this way means if your connection with NeSI drops, the job will fail - as 'stdin'is diretly from the terminal. Therefore running jobs interactively is only appropriate for short calculations.


## Input parameters
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3 changes: 2 additions & 1 deletion mkdocs.yml
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markdown_extensions:
- admonition

- pymdownx.details
- pymdownx.superfences

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