qe-psi4

What is it?

qe-psi4 is an Orquestra resource that allows workflows to use the Psi4 library.

Orquestra is a platform for performing computations on quantum computers developed by Zapata Computing.

Usage

Workflow

In order to use qe-psi4 in your workflow, you need to add it as a resource in your Orquestra workflow:

imports:
- name: qe-psi4
  type: git
  parameters:
    repository: "git@github.com:zapatacomputing/qe-psi4.git"
    branch: "main"

additionally, you will need to add the import in the imports argument of your step:

- name: my-step
  config:
    runtime:
      imports: [qe-psi4]

and then set the language to psi4 and the customImage to zapatacomputing/qe-psi4:

- name: my-step
  config:
    runtime:
      imports: [qe-psi4]
      language: psi4
      customImage: "zapatacomputing/qe-psi4"

Once that is done you can:

• use any function in the steps/ directory.
• use tasks which import qepsi4 in the python code.

Development and Contribution

You can find the development guidelines in the z-quantum-core repository.