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swyant wants to merge 4 commits into from
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Sw/fix ace ld #55

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3dcafdb
easy fix to make computing ace local descriptors much much faster
swyant May 5, 2025
425627d
version bump
swyant May 5, 2025
18e9eb5
update to julia-actions/cache@v2
swyant May 5, 2025
eb74521
also update Documentation workflow
swyant May 5, 2025
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2 changes: 1 addition & 1 deletion .github/workflows/CI.yml
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Expand Up @@ -27,7 +27,7 @@ jobs:
run:
git config --global core.autocrlf false
- uses: actions/checkout@v2
- uses: julia-actions/setup-julia@v1
- uses: julia-actions/setup-julia@v2
with:
version: ${{ matrix.version }}
arch: ${{ matrix.arch }}
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2 changes: 1 addition & 1 deletion .github/workflows/Documentation.yml
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Expand Up @@ -15,7 +15,7 @@ jobs:
- uses: julia-actions/setup-julia@v1
with:
version: "1.11"
- uses: julia-actions/cache@v1
- uses: julia-actions/cache@v2
- name: add CESMIX registry
run: |
julia -e '
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2 changes: 1 addition & 1 deletion Project.toml
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@@ -1,7 +1,7 @@
name = "InteratomicPotentials"
uuid = "a9efe35a-c65d-452d-b8a8-82646cd5cb04"
authors = ["Dallas Foster <fostdall@mit.edu>", "Spencer Wyant <swyant@mit.edu>"]
version = "0.3.1"
version = "0.3.2"

[deps]
ACE1 = "e3f9bc04-086e-409a-ba78-e9769fe067bb"
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3 changes: 2 additions & 1 deletion src/BasisSystems/ACE/ace.jl
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Expand Up @@ -71,7 +71,8 @@ function convert_system_to_atoms(system::AbstractSystem)
end

function compute_local_descriptors(A::AbstractSystem, ace::ACE)
return [ site_energy(ace.rpib, convert_system_to_atoms(A), i)
sys = convert_system_to_atoms(A)
return [ site_energy(ace.rpib, sys, i)
for i = 1:length(A)]
end

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