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Command Line Interface

QCEngine provides a command line interface with three commands:

  • qcengine info displays information about the environment detected by QCEngine.
  • qcengine run runs a program.
  • qcengine run-procedure runs a procedure.

Info Command

Command Invocation

qcengine info <options>

Command Description

This command prints information about the QCEngine environment.

Arguments

category

The information categories to show. Choices include:

  • version: Print version of QCEngine and QCElemental.
  • programs: Print detected and supported programs.
  • procedures: Print detected and supported procedures.
  • config: Print host, compute, and job configuration
  • all: Print all available information.

By default, all available information is printed.

Run Command

Command Invocation

qcengine run <program> <data>

Command Description

This command runs a program on a given task and outputs the result as a JSON blob.

Arguments

program
The program to run.
data

Data describing the task. One of:

  • A JSON blob.
  • A file name.
  • '-', indicating data will be read from STDIN.

Run-Procedure Command

Command Invocation

qcengine run-procedure <program> <data>

Command Description

This command runs a procedure on a given task and outputs the result as a JSON blob.

Arguments

procedure
The procedure to run.
data

Data describing the task. One of:

  • A JSON blob.
  • A file name.
  • '-', indicating data will be read from STDIN.