Code

Implementation of ACE descriptors#529

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timcallow wants to merge 22 commits intomala-project:developmala-project/mala:developfrom timcallow:ace_descriptorstimcallow/mala:ace_descriptorsCopy head branch name to clipboard

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Commits on May 30, 2024

• Add files for ACE on grid workflow

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  a35370b

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Commits on May 31, 2024

• Add files for ACE on grid workflow

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  a74d22c

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• Add sample in file for ace on grid

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• Add ace descriptor class

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• Add ace lammps input files

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• Add coupling coefficients yace file for Al (will be later removed)

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• Add ACE as supported descriptor

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• Add ACE parameters

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• Fix errors in descriptor files

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• Fix ACE descriptor class error

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• Add ACE to __init__

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• Merge remote-tracking branch 'refs/remotes/timfork/ace_descriptors' into ace_descriptors

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Commits on Jun 3, 2024

• fix ace parameter names

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• Force fingerprint length to match LAMMPs

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• Remove example

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Commits on Jun 11, 2024

• First stage of integrating code for automatic coefficient generation

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• Add wigner_couple to auto couple coeff generation

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• Add cg coupling as option

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• Re-factor to make more readable

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• Add label generation code

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• Add limit_nus calc to ACE coeffs calculation

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• Add ace potential to finish generation of coupling coefficients

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