Merge pull request #22 from tjjarvinen/chunks_v3

Bug fix and update ChunkSplitters

Author: cortner

.github/workflows/CI.yml

@@ -19,9 +19,8 @@ jobs:
       fail-fast: false
       matrix:
         version:
-          - '1.9'
           - '1.10'
-          - 'nightly'
+          - '1'
         os:
           - ubuntu-latest
         arch:

Project.toml

@@ -1,7 +1,7 @@
 name = "UltraFastACE"
 uuid = "8bb720ee-daac-48fb-af73-8a282a9cbbd7"
 authors = ["Christoph Ortner <christohortner@gmail.com> and contributors"]
-version = "0.0.6"
+version = "0.0.7"
 
 [deps]
 ACE1 = "e3f9bc04-086e-409a-ba78-e9769fe067bb"
@@ -27,11 +27,26 @@ StrideArrays = "d1fa6d79-ef01-42a6-86c9-f7c551f8593b"
 WithAlloc = "fb1aa66a-603c-4c1d-9bc4-66947c7b08dd"
 
 [compat]
-ChunkSplitters = "2"
+ACE1 = "0.12"
+ACE1x = "0.1.8"
+ACEbase = "0.4"
+Bumper = "0.7"
+ChunkSplitters = "3"
+ChainRules = "1.0"
+DynamicPolynomials = "0.6"
+Interpolations = "0.14, 0.15"
 Folds = "0.2"
+JuLIP = "0.16"
+LinearAlgebra = "1.9"
 NamedTupleTools = "0.14"
+Polynomials = "4"
 Polynomials4ML = "0.3.0"
-julia = "1"
+SparseArrays = "1.9"
+SpheriCart = "0.1, 0.2"
+StaticArrays = "1.5"
+StaticPolynomials = "1.3"
+StrideArrays = "0.1"
+julia = "1.10"
 WithAlloc = "0.1.0"
 
 

src/julip_calculator.jl

@@ -103,7 +103,7 @@ function forces_new_mt(ace::UFACE, at::Atoms;
                         executor = ThreadedEx(),
                         ntasks = Threads.nthreads())
    nlist = neighbourlist(at, cutoff(ace))
-   return Folds.sum( collect(chunks(domain, ntasks)), executor ) do (d, _)
+   return Folds.sum( collect(chunks(domain; n=ntasks)), executor ) do d
       forces_new(ace, at; domain=d, nlist = nlist)
    end
 end