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Foyer incompatible with "Foyer XML" files from Siepmann's website #360

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chr218 opened this issue Sep 29, 2020 · 3 comments
Open

Foyer incompatible with "Foyer XML" files from Siepmann's website #360

chr218 opened this issue Sep 29, 2020 · 3 comments

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@chr218
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chr218 commented Sep 29, 2020

The "Foyer XML" files available within Siepmann's website for the TRAPPE-UA forcefield are incompatible with latest FOYER version 0.7.6.

Code to reproduce behavior

from foyer import Forcefield

trappe = Forcefield(forcefield_files='TraPPE_UA_2_fully_flexible_ethane.xml')

Output:

DocumentInvalid: Element 'ForceField', attribute 'model': The attribute 'model' is not allowed., line 1

I think this error may be due to incorrect syntax on my part.

@rmatsum836
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Hi! Thanks for opening an issue! I have downloaded the XML from the website and see several syntax errors:

  • I don't believe our current XML schema allows for a method attribute in the ForceField element. This is why you are getting the above error
  • The Bond subelement currently doesn't support a doi attribute. These doi should go in the atom types only.

@rsdefever
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Has this been fixed? If no, can we get someone from the Siepmann group to address this issue. @ramanishsingh or someone else?

@chr218
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chr218 commented Jun 24, 2022

Has this been fixed? If no, can we get someone from the Siepmann group to address this issue. @ramanishsingh or someone else?

Updates on this?

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3 participants