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Discrepancy in xtb-python vibrational modes #230

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Andrew-S-Rosen opened this issue Apr 10, 2023 · 1 comment
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Discrepancy in xtb-python vibrational modes #230

Andrew-S-Rosen opened this issue Apr 10, 2023 · 1 comment
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Andrew-S-Rosen commented Apr 10, 2023 •
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See grimme-lab/xtb-python#99 for full details. If this is indeed an error in xtb-python, then there is fortunately a drop-in replacement in terms of using QuAcc: instead of using quacc.recipes.xtb, use quacc.recipes.tblite.
@Andrew-S-Rosen Andrew-S-Rosen added the bug Something isn't working label Apr 10, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Potential (?) discrepancy between xtb and ASE-based vibrational modes Potential (?) discrepancy between in xtb-python vibrational modes Apr 10, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Potential (?) discrepancy between in xtb-python vibrational modes Potential (?) discrepancy in xtb-python vibrational modes Apr 10, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Potential (?) discrepancy in xtb-python vibrational modes Potential discrepancy in xtb-python vibrational modes Apr 10, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title Potential discrepancy in xtb-python vibrational modes Discrepancy in xtb-python vibrational modes Apr 11, 2023
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Since tblite is apparently preferred over xtb-python, a deprecation warning has been added to the xtb-python calculator interface in QuAcc. Users that want to run GFN1-xTB or GFN2-xTB should use tblite. Users that want run GFN-FF should use GULP. There is currently no alternative for GFN0-xTB, however, until that is added to tblite.

@Andrew-S-Rosen Andrew-S-Rosen self-assigned this May 21, 2023
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