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benrich37
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Sep 25, 2024
- Coverage now at 97%
- Small error-handling tweaks
- "ion" tag now rejects species names it doesn't recognize, and JDFTXStructure will fix incorrectly grabbed "specie" labels in get_str method (previously would return something like "Si1" by accident)
…trospect I think defining __setitem__ explicitly was a misstep and should've been a public set_tag method, but changing it breaks a lot of tests so that is now a whole task. I think enough new code has been written here that my coverage may actually drop
…ng methods since they are never reached by the current code design.
benrich37
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Jan 13, 2025
fixed cartesian coords in from_jdftxinfile method and added Etot to p…
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