Joshua S Brown
Joshua S Brown
This issue should also be attached to a more general issue on standardizing file parsers in xtp, following a similar architecture to csg plugin approach.
Well just this part, "alpha and beta channel electron information readers in qmpackage"
I think if there is a units attribute in h5md it should be used, and if it is not specified either a warning should be thrown indicating that a default...
I would use the default units for csg as well.
How do I look at the original report?
So do you know what the exact issue is. Is the problem that we support different input files with no way of checking what units are being used when they...
- [x] [create unit tests for all classes using old histogram class](https://github.com/votca/csg/pull/290) - [ ] create integration tests for any executables making use of old histogram class - [ ]...
Also need to add unit testing if number of bins is set to 1. Add assertions if negative values are passed in for number of bins, possibly switch number of...
Currently, csg uses the attribute **name** of the molecular definition in the xml file, as indicated in the manual: >molecule Definition of the molecule, with attributes: name, nmols and nbeads....