h5cube File Format Specification

Format specification for HDF5 files containing Gaussian CUBE volumetric data.

Work-in-progress for all content is committed on draft, with final versions merged to master when complete.

The specification versioning follows a modified version of Semantic Versioning (major.minor rev#):

• An increment in the revision level (rev#) indicates minor editorial fix(es), such as correcting typos or introducing clarification(s) that do not affect the semantic content of the specification.
• An increment in the minor version level indicates that new field(s) or other semantic content have been added to the specification, but existing fields/content are unchanged.
• An increment in the major version level indicates that existing field(s)/content have been removed/changed. New field(s)/content may also have been added.

All versions are hosted on Read The Docs.

Suggestions for changes are welcomed on the Issues page.

Please see also the companion project h5cube, a Python package implementing h5cube (de)compression based on this specification.