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Merged
Alexsp32 merged 4 commits into from
Aug 11, 2026
Merged

Parallelise unit tests with ParallelTestRunner #499

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b076b5f
➕ Add ParallelTestRunner
Alexsp32 Aug 11, 2026
72c1d92
👷 Use ParallelTestRunner instead of test sets
Alexsp32 Aug 11, 2026
164ac31
👷 CI modified for parallel testing
Alexsp32 Aug 11, 2026
923848a
Add instructions for developers and AI agents
Alexsp32 Aug 11, 2026
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25 changes: 3 additions & 22 deletions .github/workflows/CI.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -8,20 +8,6 @@ on:
jobs:
test:
runs-on: ubuntu-latest
strategy:
matrix:
group:
- Core
- Analysis
- InitialConditions
- dynamics_classical
- dynamics_mdef
- dynamics_surface_hopping
- dynamics_cme
- dynamics_mapping
- dynamics_ehrenfest
- dynamics_ensembles
fail-fast: false

steps:
- id: workspace
Expand All @@ -47,9 +33,6 @@ jobs:
${{ runner.os }}-test-${{ env.cache-name }}-
${{ runner.os }}-test-

- name: Add JuliaMolSim registry
run: julia -e 'using Pkg; Pkg.Registry.add(RegistrySpec(url="https://github.com/JuliaMolSim/MolSim"))'
shell: bash
- name: Add ACEregistry
run: julia -e 'using Pkg; Pkg.Registry.add(RegistrySpec(url="https://github.com/ACEsuit/ACEregistry"))'
shell: bash
Expand All @@ -60,7 +43,7 @@ jobs:

- name: Install ase for IO tests
id: install-python
run: |
run: |
pip3 install ase
echo "python="$(which python) >> $GITHUB_OUTPUT
- uses: julia-actions/julia-buildpkg@v1
Expand All @@ -69,7 +52,6 @@ jobs:
JULIA_CONDAPKG_BACKEND: "Null"
- uses: julia-actions/julia-runtest@v1
env:
GROUP: ${{ matrix.group }}
BENCHMARK_OUTPUT_DIR: /home/runner/NQCDynamics.jl/NQCDynamics.jl/benchmarks
JULIA_PYTHONCALL_EXE: ${{ steps.install-python.outputs.python }}
JULIA_CONDAPKG_BACKEND: "Null"
Expand All @@ -80,7 +62,7 @@ jobs:
- name: 'Upload Artifact'
uses: actions/upload-artifact@v4
with:
name: ${{ matrix.group }}-timings
name: test-timings
path: /home/runner/NQCDynamics.jl/NQCDynamics.jl/benchmarks/*.json
retention-days: 21
upload_benchmarks:
Expand All @@ -90,7 +72,7 @@ jobs:
outputs:
newest_release_version: ${{ steps.save_tag.current_version }}
previous_release_version: ${{ steps.save_tag.last_version }}
steps:
steps:
# Now we're in /home/runner/NQCDynamics.jl/NQCDynamics.jl
- uses: actions/checkout@v4
with:
Expand Down Expand Up @@ -165,4 +147,3 @@ jobs:
echo "### Unit test benchmark :rocket:" >> "$GITHUB_STEP_SUMMARY"
echo "Compared dynamics test timings between ${{ steps.save_tag.outputs.newest_release_version }} and ${{ github.sha }}." >> "$GITHUB_STEP_SUMMARY"
echo "Download the results [here](${{ steps.upload-artifact.outputs.artifact-url }})" >> "$GITHUB_STEP_SUMMARY"

11 changes: 11 additions & 0 deletions AGENTS.md
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@@ -0,0 +1,11 @@
# Information for developers

Really these should just be called developer documentation, but hey ho, AI and all that.
I thought I'd hide these instructions in a separate file which LLMs will hopefully find.

If you're making changes to dynamics propagation, adding new models or new methods, make sure to read the files in `docs/src/devdocs` for guidelines on how to do those things.

When adding unit tests, make sure to add any new package dependencies to `test/Project.toml`, not the main `Project.toml`.
Unit tests should be as small as practical, as they will be run in parallel automatically.
This means no `include()` statements in test sets.
Any files in `test/` will be read automatically, no need to add anything more to `test/runtests.jl`.
90 changes: 42 additions & 48 deletions test/Project.toml
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Original file line number Diff line number Diff line change
@@ -1,108 +1,114 @@
[deps]
# These are the additional test dependencies
AdvancedHMC = "0bf59076-c3b1-5ca4-86bd-e02cd72cde3d"
AdvancedMH = "5b7e9947-ddc0-4b3f-9b55-0d8042f74170"
CSV = "336ed68f-0bac-5ca0-87d4-7b16caf5d00b"
ComponentArrays = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66"
DataFrames = "a93c6f00-e57d-5684-b7b6-d8193f3e46c0"
Dictionaries = "85a47980-9c8c-11e8-2b9f-f7ca1fa99fb4"
DiffEqBase = "2b5f629d-d688-5b77-993f-72d75c75574e"
DiffEqDevTools = "f3b72e0c-5b89-59e1-b016-84e28bfd966d"
DiffEqNoiseProcess = "77a26b50-5914-5dd7-bc55-306e6241c503"
Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f"
FastBroadcast = "7034ab61-46d4-4ed7-9d0f-46aef9175898"
FastLapackInterface = "29a986be-02c6-4525-aec4-84b980013641"
FiniteDiff = "6a86dc24-6348-571c-b903-95158fe2bd41"
HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
JSON = "682c06a0-de6a-54ab-a142-c8b1cf79cde6"
LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
Logging = "56ddb016-857b-54e1-b83d-db4d58db5568"
MKL = "33e6dc65-8f57-5167-99aa-e5a354878fb2"
MKL_jll = "856f044c-d86e-5d09-b602-aeab76dc8ba7"
MuladdMacro = "46d2c3a1-f734-5fdb-9937-b9b9aeba4221"
NQCBase = "78c76ebc-5665-4934-b512-82d81b5cbfb7"
NQCCalculators = "ddd1f41d-9621-41e2-91a4-6b87cc8989f3"
NQCDInterfASE = "4606675f-2246-4a0b-99d5-75b910de637b"
NQCDistributions = "657014a1-bd25-4aa2-92cb-cbcede0310ad"
NQCDynamics = "36248dfb-79eb-4f4d-ab9c-e29ea5f33e14"
NQCModels = "c814dc9f-a51f-4eaf-877f-82eda4edad48"
NQCDInterfASE = "4606675f-2246-4a0b-99d5-75b910de637b"
Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
RingPolymerArrays = "81cd853e-d334-476c-b156-f95acc8a32dc"
SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f"
Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
# These are NQCDynamics deps copied over from the main Project.toml
AdvancedHMC = "0bf59076-c3b1-5ca4-86bd-e02cd72cde3d"
AdvancedMH = "5b7e9947-ddc0-4b3f-9b55-0d8042f74170"
ComponentArrays = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66"
Dictionaries = "85a47980-9c8c-11e8-2b9f-f7ca1fa99fb4"
DiffEqBase = "2b5f629d-d688-5b77-993f-72d75c75574e"
Distributions = "31c24e10-a181-5473-b8eb-7969acd0382f"
FastBroadcast = "7034ab61-46d4-4ed7-9d0f-46aef9175898"
FastLapackInterface = "29a986be-02c6-4525-aec4-84b980013641"
HDF5 = "f67ccb44-e63f-5c2f-98bd-6dc0ccc4ba2f"
Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
MKL_jll = "856f044c-d86e-5d09-b602-aeab76dc8ba7"
MuladdMacro = "46d2c3a1-f734-5fdb-9937-b9b9aeba4221"
Optim = "429524aa-4258-5aef-a3af-852621145aeb"
OrdinaryDiffEq = "1dea7af3-3e70-54e6-95c3-0bf5283fa5ed"
OrdinaryDiffEqCore = "bbf590c4-e513-4bbe-9b18-05decba2e5d8"
ParallelTestRunner = "d3525ed8-44d0-4b2c-a655-542cee43accc"
Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
PeriodicTable = "7b2266bf-644c-5ea3-82d8-af4bbd25a884"
Plots = "91a5bcdd-55d7-5caf-9e0b-520d859cae80"
ProgressMeter = "92933f4c-e287-5a05-a399-4b506db050ca"
PythonCall = "6099a3de-0909-46bc-b1f4-468b9a2dfc0d"
QuadGK = "1fd47b50-473d-5c70-9696-f719f8f3bcdc"
Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
RecipesBase = "3cdcf5f2-1ef4-517c-9805-6587b60abb01"
RecursiveArrayTools = "731186ca-8d62-57ce-b412-fbd966d074cd"
Reexport = "189a3867-3050-52da-a836-e630ba90ab69"
RingPolymerArrays = "81cd853e-d334-476c-b156-f95acc8a32dc"
Roots = "f2b01f46-fcfa-551c-844a-d8ac1e96c665"
Rotations = "6038ab10-8711-5258-84ad-4b1120ba62dc"
SafeTestsets = "1bc83da4-3b8d-516f-aca4-4fe02f6d838f"
SciMLBase = "0bca4576-84f4-4d90-8ffe-ffa030f20462"
SciMLOperators = "c0aeaf25-5076-4817-a8d5-81caf7dfa961"
StaticArrays = "90137ffa-7385-5640-81b9-e52037218182"
Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
StatsBase = "2913bbd2-ae8a-5f71-8c99-4fb6c76f3a91"
StochasticDiffEq = "789caeaf-c7a9-5a7d-9973-96adeb23e2a0"
StructArrays = "09ab397b-f2b6-538f-b94a-2f83cf4a842a"
Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
TimerOutputs = "a759f4b9-e2f1-59dc-863e-4aeb61b1ea8f"
UnPack = "3a884ed6-31ef-47d7-9d2a-63182c4928ed"
UnicodePlots = "b8865327-cd53-5732-bb35-84acbb429228"
Unitful = "1986cc42-f94f-5a68-af5c-568840ba703d"
UnitfulAtomic = "a7773ee8-282e-5fa2-be4e-bd808c38a91a"

[sources]
NQCBase = {rev = "main", url = "https://github.com/NQCD/NQCBase.jl.git"}
NQCCalculators = {rev = "main", url = "https://github.com/NQCD/NQCCalculators.jl.git"}
NQCDInterfASE = {rev = "main", url = "https://github.com/NQCD/NQCDInterfASE.jl.git"}
NQCDistributions = {rev = "main", url = "https://github.com/NQCD/NQCDistributions.jl.git"}
NQCDynamics = {path = ".."}
NQCModels = {rev = "main", url = "https://github.com/NQCD/NQCModels.jl.git"}
RingPolymerArrays = {rev = "main", url = "https://github.com/NQCD/RingPolymerArrays.jl.git"}

[compat]
# This compat information covers the additional testing packages.
CSV = "0.10"
DataFrames = "1"
DiffEqDevTools = "2"
DiffEqNoiseProcess = "5"
FiniteDiff = "2"
JLD2 = "0.6"
JSON = "0.21"
MKL = "0.5, 0.6, 0.7, 0.8, 0.9"
NQCDInterfASE = "1"
Plots = "1"
PythonCall = "=0.9.0, =0.9.1, =0.9.2, =0.9.3, =0.9.4, =0.9.5, =0.9.6, =0.9.7, =0.9.8, =0.9.9, =0.9.10, =0.9.11, =0.9.12, =0.9.13, =0.9.14, =0.9.15, =0.9.16, =0.9.17, =0.9.18, =0.9.19, =0.9.20, =0.9.21, =0.9.22, =0.9.23, =0.9.24, =0.9.25, =0.9.26"
SafeTestsets = "0.1"
# This compat information should mirror the main Project.toml.
AdvancedHMC = "0.5, 0.6"
AdvancedMH = "0.8"
CSV = "0.10"
ComponentArrays = "0.11, 0.12, 0.13, 0.14, 0.15"
DataFrames = "1"
Dictionaries = "0.3, 0.4"
DiffEqBase = "6"
DiffEqDevTools = "2"
DiffEqNoiseProcess = "5"
Distributions = "0.25"
FastBroadcast = "0.1, 0.2, 0.3"
FastLapackInterface = "1, 2"
FiniteDiff = "2"
HDF5 = "0.15, 0.16, 0.17"
Interpolations = "0.13, 0.14, 0.15, 0.16"
JLD2 = "0.6"
JSON = "0.21"
MKL = "0.5, 0.6, 0.7, 0.8, 0.9"
MuladdMacro = "0.2"
NQCBase = "1"
NQCCalculators = "1.0.10"
NQCDInterfASE = "1"
NQCDistributions = "1"
NQCModels = "1"
Optim = "1"
OrdinaryDiffEq = "6.103"
OrdinaryDiffEqCore = "1.32, 2, 3"
Parameters = "0.12"
PeriodicTable = "1"
Plots = "1"
ProgressMeter = "1"
PythonCall = "=0.9.0, =0.9.1, =0.9.2, =0.9.3, =0.9.4, =0.9.5, =0.9.6, =0.9.7, =0.9.8, =0.9.9, =0.9.10, =0.9.11, =0.9.12, =0.9.13, =0.9.14, =0.9.15, =0.9.16, =0.9.17, =0.9.18, =0.9.19, =0.9.20, =0.9.21, =0.9.22, =0.9.23, =0.9.24, =0.9.25, =0.9.26"
QuadGK = "2"
RecipesBase = "1"
RecursiveArrayTools = "2, 3"
Reexport = "1"
RingPolymerArrays = "0.1, 1"
Roots = "1, 2"
Rotations = "1"
SafeTestsets = "0.1"
SciMLBase = "1, 2"
SciMLOperators = "0.3, 1"
StaticArrays = "1"
Expand All @@ -116,15 +122,3 @@ UnicodePlots = "2, 3"
Unitful = "1"
UnitfulAtomic = "1"
julia = "1"

# For testing, we should be using the most recent dev versions of our packages by default.
# Override this by manually installing e.g. custom branches first.
[sources]
NQCBase = {rev = "main", url = "https://github.com/NQCD/NQCBase.jl.git"}
NQCCalculators = {rev = "main", url = "https://github.com/NQCD/NQCCalculators.jl.git"}
NQCDistributions = {rev = "main", url = "https://github.com/NQCD/NQCDistributions.jl.git"}
NQCDynamics = {path="../"}
NQCDInterfASE = {rev = "main", url = "https://github.com/NQCD/NQCDInterfASE.jl.git"}
NQCModels = {rev = "main", url = "https://github.com/NQCD/NQCModels.jl.git"}
RingPolymerArrays = {rev = "main", url = "https://github.com/NQCD/RingPolymerArrays.jl.git"}

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