9. Create a codeΒΆ

Now we need to add the code (in this case VASP) to AiiDA. The verdi subcommand code makes it possible to set up a code that later can be used to execute a given calculation. The code has to be installed on the computer, i.e. in this case mycluster. Before configuring the code in AiiDA, please make sure it runs and functions as normal on mycluster.

  1. Let us now add the code, which we will call vasp as follows:

    % verdi code setup
    Info: enter "?" for help
    Label: vasp
    Description []:
    Default calculation input plugin: ?
    Info: Default calculation plugin to use for this code.
    Select one of:
    Default calculation input plugin: vasp.vasp
    Installed on target computer? [True]:
    Computer: mycluster
    Remote absolute path: /usr/local/calc/vasp/vasp
    Success: Code<1> vasp@mycluster created

    During the setup, you are asked to enter the prepend and append text. This is any command you would run before your code is executed. For most cluster systems you would need to load the correct modules in the prepend text. In the append text section you typically enter cleanup routines etc.

  2. We can now check if the code is present by issuing:

    % verdi code list
    # List of configured codes:
    # (use 'verdi code show CODEID' to see the details)
    * pk 1 - vasp@mycluster
    # No codes found matching the specified criteria.
  3. And look at its details:

    % verdi code show vasp@mycluster
    --------------------  ------------------------------------
    PK                    1
    UUID                  bafec878-3ca5-4f30-9bb1-0144fb760fa0
    Label                 vasp
    Default plugin        vasp.vasp
    Type                  remote
    Remote machine        boston
    Remote absolute path  /usr/local/calc/vasp/vasp
    Prepend text          No prepend text
    Append text           No append text
    --------------------  ------------------------------------