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grimme-lab
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dxtb
Efficient And Fully Differentiable Extended Tight-Binding
https://dxtb.readthedocs.io
Apache License 2.0
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Revert "Add dispersion tests"
#139
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marvinfriede
closed
1 year ago
marvinfriede
commented
1 year ago
Reverts grimme-lab/xtbML#138
breaks tests due to adding the extra sample to the whole sample list
problem stems from external dependency
tad_dftd3
and is fixed in
https://github.com/dftd3/tad-dftd3/pull/27
fixed with
tad_dftd3
0.1.4 (pinned)
Reverts grimme-lab/xtbML#138
tad_dftd3
and is fixed in https://github.com/dftd3/tad-dftd3/pull/27tad_dftd3
0.1.4 (pinned)