Welcome to the D³TaLES API documentation!

API designed for the D3TaLES project. Includes data processing, database access functions, and property calculators.

Modules

This API contains four modules:

• D3database: Interface for interacting with the D³TaLES databases. Includes queries, data insertion with validation, and a REST API interface.

• Processors: Processing code for extracting data from computational and experimental data files as well as ExpFlow run objects.

• Calculators: Property calculators and plotters for cyclic voltammetry

• Workflows: Fireworks workflow for the D³TaLES databases high throughput workflows

Contents:

• Installation
  • PIP Install
  • Environment Variables
• D3database
  • Basic Data Generation
  • Data Insertion
    • Schema Validation
  • Database Queries
    • D³TaLES REST API
• Processors
  • Current Parsers:
  • Processing Molecular DFT
  • Processing Cyclic Voltmeter
  • Processing Literature Articles
• Calculators
  • Calculator Submodules
  • Basic Use
    • Molecular DFT
    • Cyclic Voltammetry
  • Considering Units
• Workflows
  • Modules
  • Submitting basic workflow
    • Config Directory
• d3tales_api package
  • Subpackages
    • d3tales_api.Calculators package
    • d3tales_api.D3database package
    • d3tales_api.Processors package
    • d3tales_api.Workflows package
  • Submodules
  • d3tales_api.database_info module
    • db_info_generator()
    • source_groups_generator()
  • Module contents

Indices and tables

• Index

• Module Index

• Search Page