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Remove compute_stresses_cart precompilation to fix ForwardDiff Dual tag ordering problems #17

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merged 2 commits into from
Oct 31, 2024
Merged

Remove compute_stresses_cart precompilation to fix ForwardDiff Dual tag ordering problems #17

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a2d9d51
Remove compute_stresses_cart precompilation
Technici4n Oct 29, 2024
d3bf08b
Merge branch 'master' into dont-precompile-derivatives
mfherbst Oct 31, 2024
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87 changes: 87 additions & 0 deletions precompilation_task.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,87 @@
{
"periodic_system": {
"bounding_box": [
[
0.0,
5.1315509220433,
5.1315509220433
],
[
5.1315509220433,
0.0,
5.1315509220433
],
[
5.1315509220433,
5.1315509220433,
0.0
]
],
"atoms": [
{
"symbol": "Si",
"position": [
1.282887730510825,
1.282887730510825,
1.282887730510825
],
"pseudopotential": "hgh/lda/si-q4"
},
{
"symbol": "Si",
"position": [
-1.282887730510825,
-1.282887730510825,
-1.282887730510825
],
"pseudopotential": "hgh/lda/si-q4"
}
]
},
"model_kwargs": {
"functionals": [
":lda_x",
":lda_c_pw"
],
"temperature": 0.001,
"smearing": {
"$symbol": "Smearing.Gaussian"
}
},
"basis_kwargs": {
"kgrid": [
2,
2,
2
],
"Ecut": 10
},
"scf_parameters": {
"tol": 1.0e-8,
"damping": null,
"mixing": null
},
"scf": {
"$function": "self_consistent_field",
"checkpointfile": "scfres.jld2",
"save_ψ": true,
"$kwargs": {
"mixing": {
"$symbol": "KerkerDosMixing"
},
"nbandsalg": {
"$symbol": "AdaptiveBands",
"$args": ["$model"],
"$kwargs": {
"n_bands_converge": 8
}
},
"is_converged": {
"$symbol": "ScfConvergenceEnergy",
"$args": 1.0e-4
}
}
},
"postscf": [
]
}
6 changes: 5 additions & 1 deletion src/AiidaDFTK.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -200,7 +200,11 @@ end

# Precompilation block with a basic workflow
@setup_workload begin
inputfile = joinpath(@__DIR__, "..", "test", "silicon_bands.json")
# Run a sample silicon input.
# We don't run any postscf derivative computation in the precompilation workload
# because of a bad interaction between ForwardDiff and the compilation cache:
# https://github.com/JuliaDiff/ForwardDiff.jl/issues/714
inputfile = joinpath(@__DIR__, "..", "precompilation_task.json")

if !PrecompileTools.verbose[]
# In verbose precompile mode also show the output here
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