search

exa-analytics / exatomic

A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
19 stars 12 forks source link

ADF Tape21 parser #185

Closed herbertludowieg closed 2 years ago

herbertludowieg commented 4 years ago

Is your feature request related to a problem? Please describe. ADF produces the TAPE21 files which are binary files with very specific formatting. Using the dmpkf utility that they have to convert it into an ASCII formatted file we could parse all of the data. The advantage of this is that it is less likely that there would be any changes to the format of the files along with it being universal for parsing things like atom tables which have a different format for nearly every time the atomic positions are listed.

Describe alternatives you've considered Done locally.

tjduigna commented 4 years ago

I remember having to dissect the dmpkf generated ASCII formatted TAPE21 in order to discover a hidden normalization factor present in ADF basis function processing: https://github.com/exa-analytics/exatomic/blob/master/exatomic/adf/output.py#L156

I think this would be very useful for the reason that it was only with that file's data that the ADF orbital isosurface plotting works reasonably well at all.