Toon Verstraelen

Re-executing a cell hides the figure when it is given a `num=...` argument

8

## Describe the issue Explicit figure numbers seem to cause a small glitch in `ipympl`. When the following cell is executed once, it shows the plot. When re-executing the cell,...

Documentation for increased maximum angular momentum in libint is unlcear

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It would be nice to just have a mindless list of commands to arrive at a PSI4 version with `MAX_AM_ERI=8`, starting from a clean conda environment, with minimal amount of...

This may have been reported before: #567, #250, #41 However, these bug reports are very old and the problem still exists, even though it is mentioned in some that it...

`array_regression` combining functionality of `num_regression`, `dataframe_regression` and `ndarrays_regression`

1

I'm, copying the relevant bits from #72 below: It is possible and fairly easy to support the functionality of `dataframe_regression`, `num_regression` and `ndarrays_regression` in one regression fixture. E.g. to be...

Install issue on Windows

2

IOData didn't install on Windows. The workaround is to comment out line 56: "long_description=get_readme()," @PaulWAyers Can you paste the error message you get in a comment below? Thanks!

Fix PDB load_one for Cl atoms

3

Fixes #282

Add CIF load_one

2

As mentioned in #198, support for the CIF format would be a nice addition. This issue collects relevant pointers for development of a CIF loader. One existing python implementation can...

(This was a part of #146.) There are some points of confusion in the documentation of `iodata.basis` and some names may be confusing. I'll maintain a list of suggestions for...

Add support for fractional bond orders

1

At the moment, bond orders are force to be integer because they are stored in the same array containing the atomic indices. This can be fixed easily with a structured...

General API for preparing IOData object before dumping

1

**Motivation** At the moment, it is mostly assumed that an `IOData` instance contains all the right attributes in the right form before it is passed on to a `dump_one` call....