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modify bonding and anti integration#430

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naik-aakash merged 3 commits intoJaGeo:mainfrom
Mofahdi:antibonding
Feb 25, 2026
Merged

modify bonding and anti integration#430
naik-aakash merged 3 commits intoJaGeo:mainfrom
Mofahdi:antibonding

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@Mofahdi Mofahdi commented Feb 24, 2026

Changes

  • Explicitly adds zeros when seperating bonding and antibonding contributions of COXX populations (large effect only for cases with cacks having very few COXXCAR steps > thus, tests needed to be adapted)

@naik-aakash naik-aakash added the enhancement New feature or request label Feb 25, 2026
@naik-aakash naik-aakash self-requested a review February 25, 2026 08:10
@naik-aakash naik-aakash changed the title modify bonding and anti integratioin modify bonding and anti integration Feb 25, 2026
@naik-aakash naik-aakash merged commit a1eca57 into JaGeo:main Feb 25, 2026
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2 participants