Make GenericLinearAlgebra an optional dependency (#391)

JuliaMolSim · Dec 14, 2020 · 8855bea · 8855bea
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Showing 7 changed files with 21 additions and 8 deletions.
diff --git a/Project.toml b/Project.toml
@@ -8,7 +8,6 @@ AbstractFFTs = "621f4979-c628-5d54-868e-fcf4e3e8185c"
 Conda = "8f4d0f93-b110-5947-807f-2305c1781a2d"
 FFTW = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341"
 ForwardDiff = "f6369f11-7733-5829-9624-2563aa707210"
-GenericLinearAlgebra = "14197337-ba66-59df-a3e3-ca00e7dcff7a"
 Interpolations = "a98d9a8b-a2ab-59e6-89dd-64a1c18fca59"
 IterTools = "c8e1da08-722c-5040-9ed9-7db0dc04731e"
 IterativeSolvers = "42fd0dbc-a981-5370-80f2-aaf504508153"
@@ -42,17 +41,15 @@ spglib_jll = "ac4a9f1e-bdb2-5204-990c-47c8b2f70d4e"
 [compat]
 AbstractFFTs = "0.5"
 Conda = "1"
-DoubleFloats = "1"
 FFTW = "1"
 ForwardDiff = "0.10"
-GenericLinearAlgebra = "0.2"
 Interpolations = "0.12, 0.13"
 IterTools = "1"
 IterativeSolvers = "0.8"
 JSON = "0.21"
 Libxc = "0.3"
 LineSearches = "7"
-LinearMaps = "2, 3.0"
+LinearMaps = "2, 3"
 MPI = "0.15, 0.16"
 NCDatasets = "0.10, 0.11"
 NLsolve = "4"
@@ -76,6 +73,7 @@ spglib_jll = "1.15"
 [extras]
 Aqua = "4c88cf16-eb10-579e-8560-4a9242c79595"
 DoubleFloats = "497a8b3b-efae-58df-a0af-a86822472b78"
+GenericLinearAlgebra = "14197337-ba66-59df-a3e3-ca00e7dcff7a"
 IntervalArithmetic = "d1acc4aa-44c8-5952-acd4-ba5d80a2a253"
 JLD2 = "033835bb-8acc-5ee8-8aae-3f567f8a3819"
 KrylovKit = "0b1a1467-8014-51b9-945f-bf0ae24f4b77"
@@ -84,4 +82,4 @@ Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
 Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 
 [targets]
-test = ["Test", "Aqua", "DoubleFloats", "IntervalArithmetic", "Plots", "Random", "KrylovKit", "JLD2"]
+test = ["Test", "Aqua", "DoubleFloats", "GenericLinearAlgebra", "IntervalArithmetic", "Plots", "Random", "KrylovKit", "JLD2"]
diff --git a/examples/arbitrary_floattype.jl b/examples/arbitrary_floattype.jl
@@ -5,13 +5,14 @@
 # using double-precision arithmetic (i.e.`Float64`).
 # Other floating-point types such as `Float32` (single precision)
 # are readily supported as well.
-# On top of that we  already reported[^HLC2020] calculations
+# On top of that we already reported[^HLC2020] calculations
 # in DFTK using elevated precision
 # from [DoubleFloats.jl](https://github.com/JuliaMath/DoubleFloats.jl)
 # or interval arithmetic
 # using [IntervalArithmetic.jl](https://github.com/JuliaIntervals/IntervalArithmetic.jl).
 # In this example, however, we will concentrate on single-precision
 # computations with `Float32`.
+#
 # The setup of such a reduced-precision calculation is basically identical
 # to the regular case, since Julia automatically compiles all routines
 # of DFTK at the precision, which is used for the lattice vectors.
@@ -47,3 +48,13 @@ scfres.energies
 eltype(scfres.energies.total)
 #-
 eltype(scfres.ρ.real)
+
+#
+# !!! note "Generic linear algebra routines"
+#     For more unusual floating-point types (like IntervalArithmetic or DoubleFloats),
+#     which are not directly supported in the standard `LinearAlgebra` library of Julia
+#     one additional step is required: One needs to explicitly enable the generic versions
+#     of standard linear-algebra operations like `cholesky` or `qr`, which are needed
+#     inside DFTK by loading the `GenericLinearAlgebra` package in the user script
+#     (i.e. just add ad `using GenericLinearAlgebra` next to your `using DFTK` call).
+#
diff --git a/src/eigen/lobpcg_hyper_impl.jl b/src/eigen/lobpcg_hyper_impl.jl
@@ -6,7 +6,6 @@
 vprintln(args...) = nothing
 
 using LinearAlgebra
-using GenericLinearAlgebra
 
 # In the LOBPCG we deal with a subspace (X, R, P), where X, R and P are views
 # into bigger arrays. We don't store these subspace vectors as a dense matrix

diff --git a/src/external/etsf_nanoquanta.jl b/src/external/etsf_nanoquanta.jl
@@ -2,7 +2,7 @@
 # ETSF Nanoquanta file format, for details see http://www.etsf.eu/fileformats/
 
 using NCDatasets
-using JSON
+import JSON
 
 struct EtsfFolder
     folder

diff --git a/src/fft_generic.jl b/src/fft_generic.jl
@@ -3,6 +3,9 @@ include("FourierTransforms.jl/FourierTransforms.jl")
 # This is needed to flag that the fft_generic.jl file has already been loaded
 const GENERIC_FFT_LOADED = true
 
+@info("Code paths for generic floating-point types activated in DFTK. Remember to add " *
+      "'using GenericLinearAlgebra' to your user script in case not yet done. " *
+      "See https://docs.dftk.org/stable/examples/arbitrary_floattype/ for details.")
 
 # Utility functions to setup FFTs for DFTK. Most functions in here
 # are needed to correct for the fact that FourierTransforms is not

diff --git a/test/interval_arithmetic.jl b/test/interval_arithmetic.jl
@@ -1,6 +1,7 @@
 using Test
 using DFTK
 using IntervalArithmetic
+using GenericLinearAlgebra
 
 include("testcases.jl")
 

diff --git a/test/silicon_redHF.jl b/test/silicon_redHF.jl
@@ -1,6 +1,7 @@
 include("run_scf_and_compare.jl")
 include("testcases.jl")
 using DoubleFloats
+using GenericLinearAlgebra
 
 # Silicon redHF (without xc) is a metal, so we add a bit of temperature to it
 function run_silicon_redHF(T; Ecut=5, grid_size=15, spin_polarization=:none, kwargs...)