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Proposal: add xml reader for espresso #1614

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tomdemeyere opened this issue Jan 24, 2024 · 4 comments
Open

Proposal: add xml reader for espresso #1614

tomdemeyere opened this issue Jan 24, 2024 · 4 comments
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enhancement New feature or request Espresso

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@tomdemeyere
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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 tomdemeyere added the enhancement New feature or request label Jan 24, 2024
@Andrew-S-Rosen
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Thanks for pinging about this. Personally, I have no issues with it.

@Nekkrad
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Nekkrad commented May 10, 2024

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

https://github.com/QEF/qeschema

@Andrew-S-Rosen
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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.

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

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Labels
enhancement New feature or request Espresso
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