Toon Verstraelen

Extend the examples in `getting_started.rst` and run them as unit tests

1

The examples in `getting_started.rst` are a bit limited and could be extended (in line with the manuscript). They should also be tested in the unit tests to make sure they...

The current changelog does not reflect the changes made after May 2020. It should be updated prior to the stable release.

A note from @tovrstra about a feature not supported in PR #188 when writing Gaussian input files: "The format of the atom_lines should be configurable, with about the same level...

Clone all io code from molmod

14

See: - https://github.com/molmod/molmod/tree/master/molmod/io - https://github.com/molmod/molmod/tree/master/molmod/io/test - https://github.com/molmod/molmod/tree/master/molmod/data/test

Support loading data from Gaussian matrix element files

1

I'm taking this issue from another thread, see #139. The Matrix Element File from Gaussian 16 seems to be a replacement (to some extent) for the old formatted checkpoint file....

Add load & dump functions for atomic basis set definitions

3

This code was formerly present in HORTON2 in the module `horton.gbasis.iobas`. See https://github.com/theochem/horton/blob/master/horton/gbasis/iobas.py The details should still be worked out: - Should we store such data also in the IOData...

Detailed molecular basis set specification (output of a calculation, not input)

38

## Rough idea The current schema does not yet have standardized method for specifying a Gaussian (or Slater) AO basis *that was used in a calculation* for a given molecule....

How to represent large arrays

17

Large arrays (e.g. density matrices when using a lot of basis functions) may cause some efficiency issues. At the moment all arrays are represented as a list of (lists of...

Dividing by unit fails

2

With `PhysicalQuantities-0.9.1` in IPython, I get: ``` >>> 8.85e-12F/1m 8.85e-12 F*m ```

**Describe the bug** The method `construct_array_mix` in `base_two_symm.py`, `base_two_asymm.py` and `base_four.py` constructs `transform_*` variables when they are not needed. When the wrapper to generate the basis set does not define...