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Proposal: add xml reader for espresso

Open tomdemeyere opened this issue 1 year ago • 4 comments

What new feature would you like to see?

This would be a very simple xml reader that does nothing except parse the xml. This is nice because:

  1. This gives all information about a run, this would be stored in the results dict, as a dict.
  2. This works with multiple binaries (pw.x, ph.x, neb.x).
  3. This can be standardised if other codes use xml to store all the data about a run (which they should do)

One problem: This needs "import xml.etree.ElementTree" which is known for vulnerabilities: https://docs.python.org/3/library/xml.html#xml-vulnerabilities

This should not be very problematic since we are not reading arbitrary xml files, but I would rather have your opinion before starting to work on it.

tomdemeyere avatar Jan 24 '24 13:01 tomdemeyere

Thanks for pinging about this. Personally, I have no issues with it.

Andrew-S-Rosen avatar Jan 24 '24 17:01 Andrew-S-Rosen

@Andrew-S-Rosen @tomdemeyere What about this one?

https://github.com/QEF/qeschema

Nekkrad avatar May 10 '24 21:05 Nekkrad

That seems very reasonable to me. It's on the official QEF repo (big win), it's reasonably actively maintained, it's pip installable, and it's trivial to add as an optional dependency to quacc. I have no concerns.

Andrew-S-Rosen avatar May 10 '24 21:05 Andrew-S-Rosen

Wow, nice find, I didn't know about it!

tomdemeyere avatar May 10 '24 22:05 tomdemeyere