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Use the latest stable release of Siesta and github action perform to small DFT calculations.

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ShantanuDash/siesta-action

Use this GitHub action with your project
Add this Action to an existing workflow or create a new one
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Do consider starring this repo/action if you like it. Also let me know about any improvements or suggestions.

I use the latest stable release of Siesta and using github action perform small DFT calculations.

Usage:

Keep your directory structure similar to the following.

Note : The only neccessary files are the:

  • input-directory with the input files
  • .github/workflows/ directory with the Your-worflow-file.yml
GitHub Repository
├── input-directory
│   ├── 
│   ├── input-file.fdf
│   └── psf files
└── .github
    └── workflows
        └── Your-worflow-file.yml

The various input parameters are as follows:

file-name:
  description: 'Name of the input file(with extention)'
  default: 'ip.fdf'
  required: true

dir-name:
  description: 'Name of the directory(folder) input files'
  default: 'ip'
  required: true

out-name:
  description: 'Name of the output file'
  default: 'ip.out'
  required: true

A few important points before we use the action

  • action/checkout@v2 should be used before this action to clone the input files
  • actions/upload-artifact@v2 should be used after this action to save all the output

Here's a sample workflow which can be used directly:

name: Manually triggered workflow To Run Siesta
on:
  workflow_dispatch:
    inputs:
      file-name:
        description: 'Name of the input file(with extention)'
        default: 'ip.fdf'
        required: true

      dir-name:
        description: 'Name of the directory(folder) input files'
        default: 'ip'
        required: true

      out-name:
        description: 'Name of the output file'
        default: 'ip.out'
        required: true
jobs:
  DFT-calculations-Siesta:
    runs-on: ubuntu-latest
    steps:
      - name: checkout
        uses: actions/checkout@v2

      - name: siesta-action
        uses: ShantanuDash/siesta-action@v1.0
        with:
            file-name: ${{ github.event.inputs.file-name }}
            dir-name: ${{ github.event.inputs.dir-name }}
            out-name: ${{ github.event.inputs.out-name }}
       
      - name: Upload Results
        uses: actions/upload-artifact@v2
        with:
            name: DFT-Output
            path: ${{ github.event.inputs.dir-name }}/
            

After you have added the input files and the workflow file, you can trigger/run the workflow as shown below:

  1. Click on the actions tab. Step-1
  2. Click on the name of the workflow. Step-2
  3. Click on Run workflow Step-3
  4. Change the input values according to your needs and then click on the green button Run workflow Step-4
  5. Click on the workflow name Step-5
  6. Click on the job name Step-6
  7. If the workflow runs successfully you should see something like this, otherwise you can click on the steps and see where it went wrong and start the workflow again. Step-7
  8. After the workflow has run sucessfully go back to the previous page( you might have to refresh). Step-8

You can view an example repo here

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Use the latest stable release of Siesta and github action perform to small DFT calculations.

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