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LLNL / qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
GNU General Public License v3.0
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Output File not Valid XML: <_ expectation set> #23

Open WardLT opened 7 years ago

WardLT commented 7 years ago

I have been having some trouble parsing output files from qbox/qball with python's XML parsers. The offending lines have attributes without values in them, such as:

<FORKTD expectation set>

In order parse these files I have been adding some extra underscores (e.g., <FORKTD expectation set> to <FORKTD_expectation_set>).

My questions for you are: 1) Do you also view the inability to read the output files with Python as an issue? 2) Is adding underscores to the output statements of offending tags an acceptable fix? I am not a qball user, so I'm not 100% sure what these tags mean 3) Do you mind if I attempt to make the changes? I see that these lines are output in EhrenSampleStepper.C. Am I missing anywhere?

xavierandrade commented 7 years ago

Thanks for your report.

  1. Yes, the output should be valid XML, so this is a bug.
  2. Probably it's the best solution, there is no standard to follow so a valid tag name is enough.
  3. A pull request or a patch is welcome.