Allow plotting of both positive and negative values with different colors about blob

[bast]

I would appreciate a link to an example cube file. I am working with a relativistic code where it is less trivial to get real valued orbitals.

[bskinn]

Ask, and ye shall receive: https://github.com/bskinn/h5cube/blob/70d8d8ccee43a2b0e9ed641bb3e86c95e50be6fe/h5cube/test/resource/grid25mo.cube

It's a rather low-resolution CUBE, but it should be sufficient for testing the +/- coloration.

[bast]

Thanks so much! +/- coloration coming up soon.

[bast]

The cube file has negative number of centers on line 3 and line 14 was unexpected for me and the parser as well. I have fixed that for my local testing so no problem for my debugging, I was just wondering whether there is anything in the format definition that I am missing.

[bskinn]

See here.

The negative value and extra line(s) must be accounted for in parsing...CUBEs can contain more than one dataset (e.g., three, or seven, or twelve different orbitals), and this mechanism is how it's bookkept.

[bast]

Thanks a lot Brian - I was indeed unaware of this convention and also did not know this great doc. I will link to it, adjust the parser for this and soon have a working +/- example. Thanks again!

[bast]

Parsing has been fixed in 6ccba72.