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MALADA for 2D systems#24

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RandomDefaultUser merged 13 commits intomainmala-project/malada:mainfrom development_graphenemala-project/malada:development_grapheneCopy head branch name to clipboardOct 24, 2024

+1,357-717

Commits

Commits on May 16, 2024

• Small adjustments to make graphene work

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  51a0d94

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• Added automated submit all and cleanup option for slurm parameters

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  2b6c332

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Commits on Jul 26, 2024

• Enabled 2D calculations and made some adjustments for graphene workflow

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  10aca62

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Commits on Oct 16, 2024

• Small bugfix for cif parser

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  448e539

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Commits on Oct 17, 2024

• Changed default of 2D materials

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  cac2a36

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• Small bugfix

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  e2c2e9e

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Commits on Oct 18, 2024

• Added convergence guess for Li

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  e35c8aa

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Commits on Oct 21, 2024

• A few changes to accomodate Boron

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  192f670

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Commits on Oct 22, 2024

• Added convergence guesses for B

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  38c8a14

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Commits on Oct 24, 2024

• Small change to make things consisten with MALA

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  4df2f7f

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• Blackified the code

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  0c38509

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• Added missing docstring

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  e1e97e1

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• Added note on 2D accuracy

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  d995a36

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