POD potential via LAMMPS.jl access to ML-POD descriptors#53

Merged

swyant merged 21 commits intomainfrom sw/lammps_pod

Nov 21, 2024

+2,618-12

Commits on Sep 6, 2024

ignore LocalPreference.toml, minor updates to Project.toml
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initial draft of lammps-based POD calculations
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finishing up the potential energy portion of lammps POD
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working LAMMPS POD force descriptors
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update tests for LAMMPS POD implementation
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after much trial and error, resetting the pair style every force call seems to fix the compute podd/atom command
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initialize the number of local descriptors at the beginning
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wrapping atoms, fixing the change_box command
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no SNAP tests, fixing regression by resetting pair style everywhere extract is called
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including atom_modify sort for every new structure
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fixing type stability, ensuring non-allocating nested for loop in compute force descriptors, leading to better speed performance
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stress testing the LAMMPS POD implementation across diverse configs
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adding README file with installation instructions, notes, and todo's
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Using AbstractArray{T} instead of Vector{T} to type the arguments of
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Commits on Sep 9, 2024

making LAMMPS_POD compatible with LAMMPS.jl v0.7.2
swyant
committed

Commits on Nov 20, 2024

Commits on Nov 21, 2024