QCEngine
Getting Started
Install QCEngine
User Interface
Single Compute
Environment Detection
Command Line Interface
Programs
Program Overview
Semiempirical Quantum Mechanics
Molecular Mechanics
Developer Documentation
QCEngine API
qcengine Package
Functions
compute
compute_procedure
get_config
get_information
get_molecule
get_procedure
get_program
list_all_procedures
list_all_programs
list_available_procedures
list_available_programs
register_program
unregister_program
Classes
Class Inheritance Diagram
qcengine.config Module
qcengine.util Module
qcengine.programs Package
Changelog
Adding a New Program Harness
QCEngine
QCEngine API
compute_procedure
View page source
compute_procedure
qcengine.
compute_procedure
(
*
args
,
**
kwargs
)
[source]