Add versioninfo function (#872)

* versioninfo function

* Enforce newer MPI

* Remove deprecated

* Add FFT info

Project.toml

@@ -28,6 +28,7 @@ Markdown = "d6f4376e-aef5-505a-96c1-9c027394607a"
 Optim = "429524aa-4258-5aef-a3af-852621145aeb"
 OrderedCollections = "bac558e1-5e72-5ebc-8fee-abe8a469f55d"
 PeriodicTable = "7b2266bf-644c-5ea3-82d8-af4bbd25a884"
+PkgVersion = "eebad327-c553-4316-9ea0-9fa01ccd7688"
 Polynomials = "f27b6e38-b328-58d1-80ce-0feddd5e7a45"
 PrecompileTools = "aea7be01-6a6a-4083-8856-8a6e6704d82a"
 Preferences = "21216c6a-2e73-6563-6e65-726566657250"
@@ -54,7 +55,7 @@ AtomsBase = "0.3.1"
 Brillouin = "0.5.11"
 ChainRulesCore = "1.15"
 DftFunctionals = "0.2"
-FFTW = "1"
+FFTW = "1.5"
 ForwardDiff = "0.10"
 GPUArraysCore = "0.1"
 InteratomicPotentials = "0.2"
@@ -65,10 +66,11 @@ LazyArtifacts = "1.3"
 Libxc = "0.3.14"
 LineSearches = "7"
 LinearMaps = "3"
-MPI = "0.19, 0.20"
+MPI = "0.20.13"
 Optim = "1"
 OrderedCollections = "1"
 PeriodicTable = "1"
+PkgVersion = "0.3"
 Polynomials = "3"
 PrecompileTools = "1"
 Preferences = "1"

src/DFTK.jl

@@ -34,6 +34,7 @@ include("common/mpi.jl")
 include("common/threading.jl")
 include("common/printing.jl")
 include("common/cis2pi.jl")
+include("common/versioninfo.jl")
 include("architecture.jl")
 include("common/zeros_like.jl")
 include("common/norm.jl")

src/PlaneWaveBasis.jl

@@ -543,7 +543,7 @@ function gather_kpts(data::AbstractArray, basis::PlaneWaveBasis)
         allk_data = similar(data, n_kpts)
         allk_data[basis.krange_allprocs[1]] = data
         for rank in 1:mpi_nprocs(basis.comm_kpts) - 1  # Note: MPI ranks are 0-based
-            rk_data, status = MPI.recv(rank, tag, basis.comm_kpts)
+            rk_data, status = MPI.recv(basis.comm_kpts, MPI.Status; source=rank, tag=tag)
             @assert MPI.Get_error(status) == 0  # all went well
             allk_data[basis.krange_allprocs[rank + 1]] = rk_data
         end

src/common/versioninfo.jl

@@ -0,0 +1,25 @@
+using PkgVersion
+
+
+"""
+    DFTK.versioninfo([io::IO=stdout])
+
+Summary of version and configuration of DFTK and its key dependencies.
+"""
+function versioninfo(io::IO=stdout)
+    indent = "  "
+    println(io, "DFTK Version      ", PkgVersion.@Version)
+    println(io, "Julia Version     ", VERSION)
+    println(io, "FFTW.jl provider  ", FFTW.get_provider(), " v$(FFTW.version)")
+    println(io)
+
+    let versionstr = sprint(show, "text/plain", BLAS.get_config())
+        println(io, "BLAS.get_config()")
+        println(io, indent, replace(versionstr, "\n" => "\n" * indent), "\n")
+    end
+
+    let versionstr = sprint(MPI.versioninfo)
+        println(io, "MPI.versioninfo()")
+        println(io, indent, replace(versionstr, "\n" => "\n" * indent), "\n")
+    end
+end

src/show.jl

@@ -70,6 +70,14 @@ end
 
 function Base.show(io::IO, ::MIME"text/plain", basis::PlaneWaveBasis)
     println(io, "PlaneWaveBasis discretization:")
+
+    showfieldln(io, "architecture", basis.architecture)
+    showfieldln(io, "num. mpi processes", mpi_nprocs(basis.comm_kpts))
+    showfieldln(io, "num. julia threads", Threads.nthreads())
+    showfieldln(io, "num. blas  threads", BLAS.get_num_threads())
+    showfieldln(io, "num. fft   threads", FFTW.get_num_threads())
+    println(io)
+
     showfieldln(io, "Ecut",     basis.Ecut, " Ha")
     showfieldln(io, "fft_size", basis.fft_size, ", ", prod(basis.fft_size), " total points")
     if !basis.variational

test/printing.jl

@@ -37,3 +37,10 @@ include("testcases.jl")
     test_scfres_printing()
     test_basis_printing(; modelargs=(; εF=0.5))
 end
+
+@testset "versioninfo" begin
+    versioninfo = sprint(DFTK.versioninfo)
+    @test occursin("Julia Version", versioninfo)
+    @test occursin("DFTK Version", versioninfo)
+    @test occursin("BLAS", versioninfo)
+end