Code

Erkale utilities#109

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Merged

jacharrym merged 9 commits intomasterefposadac/openLOWDIN:masterfrom erkaleUtilitiesefposadac/openLOWDIN:erkaleUtilitiesCopy head branch name to clipboardDec 16, 2024

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Commits

Commits on Mar 8, 2024

• Merge pull request #77 from efposadac/master

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Commits on Dec 3, 2024

• Merge pull request #106 from efposadac/master

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Commits on Dec 12, 2024

• Added Erkale to Utilities #15. First try to get it to compile automatically in CI

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• Added Erkale to Utilities #15. Second try, now uploading the files in the utilities folder

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Commits on Dec 13, 2024

• Solving embedding calculation issue (#105).

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• Fixing test with new mass print format

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Commits on Dec 16, 2024

• Added convergence and iteration schemes to solve issue #51

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• Found a bug in embedding calculations, when writing uninitiallized values. Fixed two inconsistent test

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• Number of SCF cycles needed to reach convergence are not consistent between different computers. Increasing the iteration threshold on tests. Will check out

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