Skip to content
This repository was archived by the owner on Jun 12, 2026. It is now read-only.
This repository was archived by the owner on Jun 12, 2026. It is now read-only.

How to convert DFT calculation outputs into a compatible .pt dataset #24

Description

@THESKY95

I'm trying to use Bamboo for training a potential, but I'm not entirely sure about the correct way to convert my DFT data (e.g., from ORCA / Gaussian / other codes) into the .pt dataset format expected by Bamboo. Is there any existing tool or utility that I can adapt or reuse?
Thank you in advance for your help!

Metadata

Metadata

Assignees

No one assigned

    Labels

    No labels
    No labels

    Type

    No type

    Projects

    No projects

    Milestone

    No milestone

    Relationships

    None yet

    Development

    No branches or pull requests

    Issue actions