Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Changed

Originally, IOData was a subpackage of HORTON2. It is currently factored out, modernized and ported to Python 3. In this process, the API was seriously refactored, essentially designed from scratch. Compared to HORTON2, IOData 1.0.0 contains the following API-breaking changes:

  • The user-facing API is now a set of five functions: iodata.api.load_one(), iodata.api.dump_one(), iodata.api.load_many(), iodata.api.dump_many() and iodata.api.write_input().

  • The iodata.iodata.IOData object is implemented with the attrs module, which facilites type hinting and checking.

  • The load_many and dump_many functions can handle trajectories and database formats. (At the time of writing, only XYZ and FCHK are supported.)

  • The write_input function can be used to prepare inputs for quantum chemistry software. This function supports user-provided templates.

  • IOData does not impose a specific ordering of the atomic orbital basis functions (within one shell). Practically all possible conventions are supported and one can easily convert from one to another.

  • All attributes of IOData are either built-in Python types, Numpy arrays or NamedTuples defined in IOData. It no longer relies on other parts of HORTON2 to define these data types. (This is most relevant for the orbital basis, the molecular orbitals and the cube data.)

  • Nearly all attributes of the IOData class have been renamed to more systematic terminology.

  • All file format modules have an identical API (and therefore do not fit into a single namespace).

  • Ghost atoms are now loaded as atoms with a zero effective core charge (atcorenums).

  • Spin multiplicity is no longer used. Instead, the spin polarization is stored = abs(nalpha - nbeta).

  • The internal HDF5 file format support has been removed.

  • Many smaller changes have been made, which would be too tedious to be listed here.

In addition, several new attributes were added to the IOData class, and several of them can also be read from file formats we already supported previously. This work will be expanded upon in future releases.