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Bugfix in bond analysis for atoms and mopac.ini

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@seamm seamm released this 29 Jul 15:01
· 10 commits to main since this release
8b2e914
  • Fixed a bug in the bond analysis that caused the code to crash for calculations on atoms.
  • Fixed a bug in the mopac.ini file created if it did not exists that caused the code to crash when the calculation was run.