Skip to main content
Ctrl+K

QCArchive

  • Quickstart
  • Overview
  • User Guide
  • Release Notes
  • Admin Guide
  • Web API
    • Developer Guide
    • MolSSI
  • GitHub
  • Quickstart
  • Overview
  • User Guide
  • Release Notes
  • Admin Guide
  • Web API
  • Developer Guide
  • MolSSI
  • GitHub

Section Navigation

  • QCPortal Installation & Setup
  • Connecting to a server
  • Interpreting metadata
  • Query Iterators
  • Molecules
  • Retrieving records
  • Submitting computations
  • Managing Records
  • Troubleshooting
  • Datasets
    • Using datasets
    • Creating datasets
    • Maintenance
    • Caching & Views
    • Attachments
  • Record & Computation Types
    • Base Record
    • Singlepoint calculations
    • Optimization calculations
    • Gridoptimization calculations
    • Torsiondrive calculations
    • Manybody calculations
    • Reaction calculations
    • NEB calculations
  • QCPortal API Reference
    • QCPortal Clients
    • Authentication and User Management
    • Base Models
    • Molecule
    • Metadata Models
    • Tasks and Services
    • Internal Jobs
    • Server Information
    • Managers
    • External Files
    • Utilities and Miscellaneous
    • Base Record Models
    • Singlepoint Records
    • Optimization Records
    • Torsiondrive Records
    • Gridoptimization Records
    • Manybody Records
    • Reaction Records
    • NEB Records
  • QCArchive User Guide

QCArchive User Guide#

This section of the documentation is for users who are submitting and managing computations on the QCArchive platform. It is expected that the users will using the QCPortal package, and that they are connecting to an existing QCArchive server.

If you are interested in running your own QCArchive server, please see QCFractal Server User Guide.

  • QCPortal Installation & Setup
  • Connecting to a server
  • Interpreting metadata
  • Query Iterators
  • Molecules
  • Retrieving records
  • Submitting computations
  • Managing Records
  • Troubleshooting
  • Datasets
    • Using datasets
    • Creating datasets
    • Maintenance
    • Caching & Views
    • Attachments
  • Record & Computation Types
    • Base Record
    • Singlepoint calculations
    • Optimization calculations
    • Gridoptimization calculations
    • Torsiondrive calculations
    • Manybody calculations
    • Reaction calculations
    • NEB calculations
  • QCPortal API Reference
    • QCPortal Clients
    • Authentication and User Management
    • Base Models
    • Molecule
    • Metadata Models
    • Tasks and Services
    • Internal Jobs
    • Server Information
    • Managers
    • External Files
    • Utilities and Miscellaneous
    • Base Record Models
    • Singlepoint Records
    • Optimization Records
    • Torsiondrive Records
    • Gridoptimization Records
    • Manybody Records
    • Reaction Records
    • NEB Records

previous

QCFractal Snowflake

next

QCPortal Installation & Setup

This Page

  • Show Source
Logo image Logo image

© Copyright 2019-2023 The Molecular Sciences Software Institute

Funded by the National Science Foundation OAC-1547580 and CHE-2136142.

Created using Sphinx 7.4.7.

Built with a customized PyData Sphinx Theme 0.16.1.

The NSF