Toon Verstraelen

**Is your feature request related to a problem? Please describe.** This came up when I was tuning the `from_iodata` function in `gbasis/wrappers.py`. At the moment, this function has two return...

Rapid deployment to Github, PyPI and anaconda.org

4

I've made an example project of how to build and deploy packages with Travis (Linux and OSX) and AppVeyor (Windows). https://github.com/theochem/python-cython-ci-example To make a new release for this package (source...

Decide on final docstring format

2

We can see examples of google and numpy docstrings here http://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_google.html http://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_numpy.html

Remove context.py

3

Our `context.py` is currently our approach to locate installed data files (test data files, basis sets, ...), which we install nicely in the FHS-designated `$PREFIX/share` directory. (See http://www.pathname.com/fhs/) This has...

Remove .py extension from scripts in scripts/ ?

1

@matt I believe this was a problem for packaging. Should we rename `scripts/horton-atomdb.py` to `scripts/horton-atomdb` etc.?

Figure out ordering conventions of basis functions in other codes

5

We should know of other codes (and their file formats) how they order segmented SP basis functions (in case they are not working with generalized contractions). See #39 for an...

Avoid name clashes with imported submodules and subpackages

1

When you do ``` from horton import * grid = ... ``` there is a name collision that gets picked up by PyLint. One way to avoid this, is to...

Use better int type than long in C++ code

4

This is much clearer and is suggested by cpplint. This touches a lot of code, so it is best to wait till 2.2.0.

Evaluation of (XC) kernels

1

I have an extension of the meanfield code that allows one to compute the dot product of a kernel of (a part of) an effective Hamiltonian with a given (symmetric)...

This will require the same type of reordering as in #50. The reordering part should be made easily reusable.