Code

MALA for multiple elements #606

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+515-24

Commits

Commits on Nov 15, 2024

• Some small changes for the twoelement case

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  d145d55

• Bispectrum descriptor calculation for two elements in principle works

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  ffe13c5

Commits on Nov 19, 2024

• Parallel processing works in principle

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  a0ff258

Commits on Nov 29, 2024

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

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  7e4fb74

• Adapted bispectrum file to new internal nomenclature

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  6b81953

• Started implementing elemental weights

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  64956b8

Commits on Dec 2, 2024

• Added test for atoms to LAMMPS data

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  62f3304

• Made adjustable weights available

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  240ca44

• Added runfiles for multielement Gaussian grid

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  a6ff4c3

• Atomic density formula working for two elements

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  ace21a9

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

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  907e254

Commits on Dec 5, 2024

• Testing some things

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  8823bda

Commits on Dec 9, 2024

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

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  27aa15d

Commits on Dec 10, 2024

• More testing

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  5c08437

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

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  c34a926

Commits on Dec 13, 2024

• Everything after second component was missing from structure factor calculation

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  f84dd75

Commits on Dec 16, 2024

• Atomic density formula for multiple elements works now

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  9dd9a34