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

Merged
merged 21 commits into from
Nov 21, 2024
Merged

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

merged 21 commits into from
Nov 21, 2024

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swyant
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@swyant swyant commented Nov 20, 2024

Given a ML-POD parameter file, can create a LAMMPS instance that performs the computes pod/atom and pod/global to access local descriptors and their derivatives. Should work with most up-to-date lammps_jll.

swyant added 21 commits September 6, 2024 10:09
@swyant
ignore LocalPreference.toml, minor updates to Project.toml
6ba8970
@swyant
initial draft of lammps-based POD calculations
020c7ce
@swyant
finishing up the potential energy portion of lammps POD
2369a2e
@swyant
working LAMMPS POD force descriptors
2951713
@swyant
update tests for LAMMPS POD implementation
7f1f9ec
@swyant
after much trial and error, resetting the pair style every force call…
63ce206 
… seems to fix the compute podd/atom command
@swyant
initialize the number of local descriptors at the beginning
bd9960a
@swyant
wrapping atoms, fixing the change_box command
6a79e43
@swyant
no SNAP tests, fixing regression by resetting pair style everywhere e…
c46c192 
…xtract is called
@swyant
including atom_modify sort for every new structure
e8e396e
@swyant
fixing type stability, ensuring non-allocating nested for loop in com…
2073358 
…pute force descriptors, leading to better speed performance
@swyant
stress testing the LAMMPS POD implementation across diverse configs
eafc492
@swyant
adding README file with installation instructions, notes, and todo's
c17fadc
@swyant
Using AbstractArray{T} instead of Vector{T} to type the arguments of
ecf9388 
longest_diagonal_length. Unclear if necessary though.
@swyant
making LAMMPS_POD compatible with LAMMPS.jl v0.7.2
8d57c74
@swyant
making LAMMPS POD compatible with current version of LAMMPS
7d79ce9
@swyant
small fix to previous commit
dc48b31
@swyant
remove out-of-date README
53314af
@swyant
add depdency on OpenBLAS32_jll, make sure to forward to LBT if LP64 B…
8d81bc0 
…LAS library isn't available
@swyant
add atol=1e-8 to isapprox for POD force tests
87e338e
@swyant
version bump, updated CI versions
8dd95b4
@swyant swyant merged commit c210918 into main Nov 21, 2024
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@swyant swyant mentioned this pull request Nov 21, 2024
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