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MALA for multiple elements #606

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+515-24

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Commits on Nov 15, 2024

• Some small changes for the twoelement case

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  d145d55

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• Bispectrum descriptor calculation for two elements in principle works

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Commits on Nov 19, 2024

• Parallel processing works in principle

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Commits on Nov 29, 2024

• Merge remote-tracking branch 'refs/remotes/fork_lenz/develop' into multielement_multidos

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• Adapted bispectrum file to new internal nomenclature

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• Started implementing elemental weights

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Commits on Dec 2, 2024

• Added test for atoms to LAMMPS data

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• Made adjustable weights available

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• Added runfiles for multielement Gaussian grid

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• Atomic density formula working for two elements

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• Three elements in principle work, but atomic density formula not for some reason

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Commits on Dec 5, 2024

• Testing some things

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Commits on Dec 9, 2024

• Fixed parser to allow for sampling LDOS with over 1000 cube files

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Commits on Dec 10, 2024

• More testing

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• Merge branch 'refs/heads/large_ldos_sampling' into multielement_multidos

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Commits on Dec 13, 2024

• Everything after second component was missing from structure factor calculation

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Commits on Dec 16, 2024

• Atomic density formula for multiple elements works now

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