PWTK 3.2 -- Scripting Interface for Quantum ESPRESSO

5.7. WorkflowsSections

TABLE OF CONTENTS

• SimpleWorkflows

---

SimpleWorkflows

DESCRIPTION

A collection of simple workflows for facilitating calculations.

Load a structure from an XSF file and make a calculation:

• ::pwtk::run_fromXSF
• ::pwtk::relax_fromXSF
• ::pwtk::vc-relax_fromXSF

Load a structure from a pw.x output file and make a calculation:

• ::pwtk::run_fromPWO
• ::pwtk::relax_fromPWO
• ::pwtk::vc-relax_fromPWO

Run a relaxation calculation on the supplied structure:

• ::pwtk::relax
• ::pwtk::vc-relax

Restart a calculation from existing pw.x input and output files:

• ::pwtk::restart_fromIO

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