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Bunch of technical fixes #65

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merged 2 commits into from
Oct 17, 2024
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  • include missing __init__.py entry
  • Standard auxiliary basis set in orca does not work for heavier elements
  • hint in README.md regarding the basis set choice
  • follow linter warning

…ntry and linting correction

Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn added the bug Something isn't working label Oct 17, 2024
@marcelmbn marcelmbn self-assigned this Oct 17, 2024
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
@marcelmbn marcelmbn merged commit 6bb74ea into grimme-lab:main Oct 17, 2024
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@marcelmbn marcelmbn deleted the fix/technical_fixes branch October 17, 2024 14:55
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