siesta-action

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/[email protected]
        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:

Click on the actions tab.
Click on the name of the workflow.
Click on Run workflow
Change the input values according to your needs and then click on the green button Run workflow
Click on the workflow name
Click on the job name
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.
After the workflow has run sucessfully go back to the previous page( you might have to refresh).