opan.vpt2.repo

Sub-module for HDF5 repo interactions for VPT2 anharmonic calculations.

Warning

Module is under active development. API &c. may change with little notice.

Classes

class opan.vpt2.repo.OpanAnharmRepo(fname=None)

HDF5 repo interface for VPT2 anharmonic calculations.

Operations here DO NOT ensure consistency with the surrounding data. Such consistency must be checked/handled at a higher level. This is just a wrapper class to facilitate I/O interactions!

Currently no chunking or any filters are used. May or may not be worth robustification. Things stored are not likely to be huge….

Todo

Main docstring for OpanAnharmRepo (renamed to VPT2…)

Instantiation

__init__(...)

Todo

REPO.__init__ docstring

Class Variables

To be documented

Instance Variables

To be documented

Methods

To be documented