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mitra054 / mypDMET

Apache License 2.0
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No working code for present-day dependencies. #2

Open daanverraes opened 1 month ago

daanverraes commented 1 month ago

I'm interested in using pdmet. I've tried some simple examples for a hydrogen chain and polyyne using the example code on https://gagliardigroup.uchicago.edu/pdmet-in-pyscf/. However, both your pdmet and the mentioned fork seem to have essential errors. Is the example/package still correct, or do I need to use a corrected branch? My code is appended.

If you'd have any example or user guide of this package, I'd love to read through it polyyne_DMET.zip

daanverraes commented 1 month ago

The pdmet steps in the different test files do not work either.