Heike Fliegl
Heike Fliegl
I like your idea. If this works properly we would not need to merge the pull request #162. Again: did you consider open-shell as well? Or would this just be...
What about open-shell?
The order of basis functions matters.
As indicated above it is not clear to me what your new format exactly is. Time for a call next week. :)
We have currently an XDENS file. Do you want to read and modify it in the alternative format? If yes you need to change probably as well the code inside...
That is fine. We can go for it.
Why YAML? I found this page: http://yaml.org/ Does not look tempting to me. Changed the discussion topic for not being too wide. I think this is related to input format...
I see your point. However, I am happy that this is not on the desk right now. ;)
Ok - the example you showed is less scary that the web page. I suggest to take this up into an issue/meeting discussion. Would that be ok?
There is always a rush. I just put in on the agenda for our next project meeting.