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Getting Started

  • Concept
  • Installation
    • Install with conda
    • Install with pip
    • Installation from Source
    • Build Status
      • signac
      • signac-flow
      • signac-dashboard
  • Quickstart
  • Tutorial
    • Basics
      • Initializing the data space
      • Exploring the data space
      • Interacting with the signac project
      • Operating on the data space
    • Workflows
      • Implementing a simple workflow
      • Extending the workflow
      • Grouping Operations
      • The job document
      • Job.data and Job.stores
    • Job scripts and cluster submission
      • Generating scripts
      • Submit operations to a scheduling system

User Guide

  • Topic Guides
    • Managing Data
      • Projects
        • Introduction
        • Project Initialization
        • The Data Space
        • Centralized Project Data
        • Schema Detection
        • Importing and Exporting Data
        • Linked Views
        • Synchronization
      • Jobs
        • Overview
        • The Job State Point
        • The Job Document
        • Job Data Storage
        • Job Stores
      • Query API
        • Basic Expressions
        • Operator Expressions
        • Simplified Syntax on the Command Line
      • The Dashboard
        • Getting Started
        • Start a Dashboard
        • Included Modules
        • Specifying a custom job title
        • Running dashboards on a remote host
        • Dissecting the Dashboard Structure
        • Searching jobs
    • Implementing Workflows
      • Operations and Conditions
        • Data Space Operations
        • Conditions
      • The FlowProject
        • Setup and Interface
        • Defining a workflow
        • The Project Status
        • Generating Execution Scripts
      • Cluster Submission
        • The submit interface
        • Submitting specific Operations
        • Parallelization and Bundling
        • Submission Directives
      • Manage Environments
        • How to Use Environments
        • Packaged Environments
        • Defining New Environments
        • Contributing Environments to the Package
      • Templates
        • Replacing the default template
        • Customize provided templates
        • The base template
      • FlowGroups
        • Definition
        • Basic Usage
        • Group-Specific Directives
    • Additional Topics
      • Indexing
        • Concept
        • Indexing a signac Project
        • Indexing files
        • Fetching Data
        • Deep Indexing
        • Searching an Index
        • Master Indexes
        • Database Integration
      • Collections
        • Creating collections
        • Searching collections
        • Command Line Interface
      • Configuration
        • Overview
        • Project configuration
        • Host configuration
  • Packages (API)
    • signac (core)
    • signac-flow
    • signac-dashboard
  • Examples
    • Ideal Gas
    • MD with HOOMD-blue
    • Integration with Sacred
  • Recipes
    • How to migrate (change) the data space schema.
      • Adding/renaming/deleting keys
      • Initializing Jobs with Replica Indices
      • Apply document-wide changes
    • How to initialize with replica indices
    • How to define parameter-dependent operations
    • How to integrate signac-flow with MATLAB or other software without Python interface
    • How to implement MPI-parallelized operations
      • MPI-operations with mpi4py or similar
      • MPI-operations with flow.cmd
      • MPI-operations with custom script templates
    • How to enforce the execution of a specific operation for debugging
    • How to run in containerized environments
    • How to create multiple execution environments for operations
  • FAQ
    • How do I design a good schema?
    • What is the difference between the job state point and the job document?
    • How do I avoid replicating metadata in filenames?
    • How do I reference data/jobs in scripts?

Reference

  • Community
    • NumFOCUS
    • Code of Conduct
    • Support
    • Contributions
  • GitHub
  • Twitter
  • License
  • How to cite signac
    • Badge
    • Logos
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  • Edit on GitHub

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