For Data Contributors

Before contributing data to the ACSC, users must familarise themselves with the criteria set out by the ACSC for acceptable simulation data and must also complete some required steps to enable the validation and upload of datasets. The following sections will outline these requirements.

• Inclusion Criteria
• Contribution Prerequisites
  • Creating an ACSC Account
  • Creating an ACSC API Token
  • Accessing UQ RDM Shared Folders
• Installing csc-tools
  • Requirements
  • Installation
• Configuring csc-tools
  • Initializing the Configuration File
  • Configuring the API Token
  • Configuring the Export Path
• Preparing Datasets
  • Structuring Datasets
    • System_Name
    • atbrepo.yaml
    • control
    • energy
    • final-coordinates
    • input-coordinates
    • forcefield-files
    • log
    • miscellaneous
    • reference-coordinates
    • topology
    • trajectory
• Structuring Metadata
• Processing Datasets
  • Validating Datasets
• Exporting Datasets
• Uploading Datasets