WIP: Long tutorial

.github/workflows/CI.yml

@@ -19,9 +19,8 @@ jobs:
       fail-fast: false
       matrix:
         julia-version:
-          - '1.9'
-          - '1'
-          - 'nightly'
+          - '1.10'
+          # - 'nightly'
         python-version: 
           - '3.8'
         os:

.gitignore

@@ -4,4 +4,5 @@
 scratch
 /docs/src/literate_tutorials
 .vscode
-.ipynb_checkpoints
+.ipynb_checkpoints
+.CondaPkg

Project.toml

@@ -1,38 +1,69 @@
 name = "ACEpotentials"
 uuid = "3b96b61c-0fcc-4693-95ed-1ef9f35fcc53"
-version = "0.6.6"
+version = "0.8.0-dev"
 
 [deps]
 ACE1 = "e3f9bc04-086e-409a-ba78-e9769fe067bb"
 ACE1x = "5cc4c08c-8782-4a30-af6d-550b302e9707"
+ACEbase = "14bae519-eb20-449c-a949-9c58ed33163e"
 ACEfit = "ad31a8ef-59f5-4a01-b543-a85c2f73e95c"
 ACEmd = "69e0c927-b120-467d-b2b3-5b6842148cf4"
+AtomsBase = "a963bdd2-2df7-4f54-a1ee-49d51e6be12a"
+AtomsBuilder = "f5cc8831-eeb7-4288-8d9f-d6c1ddb77004"
+AtomsCalculators = "a3e0e189-c65a-42c1-833c-339540406eb1"
+Bumper = "8ce10254-0962-460f-a3d8-1f77fea1446e"
+ChainRulesCore = "d360d2e6-b24c-11e9-a2a3-2a2ae2dbcce4"
+ChunkSplitters = "ae650224-84b6-46f8-82ea-d812ca08434e"
+EmpiricalPotentials = "38527215-9240-4c91-a638-d4250620c9e2"
+EquivariantModels = "73ee3e68-46fd-466f-9c56-451dc0291ebc"
 ExtXYZ = "352459e4-ddd7-4360-8937-99dcb397b478"
+Folds = "41a02a25-b8f0-4f67-bc48-60067656b558"
+ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
 Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
 JuLIP = "945c410c-986d-556a-acb1-167a618e0462"
 LazyArtifacts = "4af54fe1-eca0-43a8-85a7-787d91b784e3"
 LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
+Lux = "b2108857-7c20-44ae-9111-449ecde12c47"
+LuxCore = "bb33d45b-7691-41d6-9220-0943567d0623"
+NamedTupleTools = "d9ec5142-1e00-5aa0-9d6a-321866360f50"
+NeighbourLists = "2fcf5ba9-9ed4-57cf-b73f-ff513e316b9c"
+OffsetArrays = "6fe1bfb0-de20-5000-8ca7-80f57d26f881"
+Optimisers = "3bd65402-5787-11e9-1adc-39752487f4e2"
 OrderedCollections = "bac558e1-5e72-5ebc-8fee-abe8a469f55d"
 Pkg = "44cfe95a-1eb2-52ea-b672-e2afdf69b78f"
+Polynomials4ML = "03c4bcba-a943-47e9-bfa1-b1661fc2974f"
 PrettyTables = "08abe8d2-0d0c-5749-adfa-8a2ac140af0d"
+Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 Reexport = "189a3867-3050-52da-a836-e630ba90ab69"
+RepLieGroups = "f07d36f2-91c4-427a-b67b-965fe5ebe1d2"
+ReverseDiff = "37e2e3b7-166d-5795-8a7a-e32c996b4267"
+Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665"
+SparseArrays = "2f01184e-e22b-5df5-ae63-d93ebab69eaf"
+SpheriCart = "5caf2b29-02d9-47a3-9434-5931c85ba645"
 StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
+StrideArrays = "d1fa6d79-ef01-42a6-86c9-f7c551f8593b"
 UltraFastACE = "8bb720ee-daac-48fb-af73-8a282a9cbbd7"
+Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
+WithAlloc = "fb1aa66a-603c-4c1d-9bc4-66947c7b08dd"
 YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6"
+Zygote = "e88e6eb3-aa80-5325-afca-941959d7151f"
 
 [compat]
-ACE1 = "0.12"
+ACE1 = "0.12.2"
 ACE1x = "0.1.8"
 ACEfit = "0.1.4"
 ACEmd = "0.1.6"
+AtomsCalculators = "0.1"
+EquivariantModels = "0.0.4"
 ExtXYZ = "0.1.14"
+Interpolations = "0.15"
 JuLIP = "0.13.9, 0.14.2"
 PrettyTables = "1.3, 2.0"
 Reexport = "1"
+UltraFastACE = "0.0.6"
 StaticArrays = "1"
 YAML = "0.4"
-julia = "1.9"
-UltraFastACE = "0.0.2"
+julia = "~1.10.0"
 
 [extras]
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"

data/README

@@ -0,0 +1 @@
+The file length_scales_VASP_auto_length_scales.yaml is taken from https://github.com/libAtoms/universalSOAP/blob/main/calculations/length_scales_VASP_auto_length_scales.yaml