diff --git a/Project.toml b/Project.toml index d648c17..d30ffe3 100644 --- a/Project.toml +++ b/Project.toml @@ -1,27 +1,35 @@ name = "FastSpecSoG" uuid = "ebb58456-9453-4d17-87e2-7100c1ea036c" authors = ["Xuanzhao Gao , Jiuyang Liang and Qi Zhou"] -version = "1.0.0-DEV" +version = "0.1.0" [deps] ChebParticleMesh = "1983ef0c-217d-4026-99b0-9163e7750d85" DoubleFloats = "497a8b3b-efae-58df-a0af-a86822472b78" -EwaldSummations = "329efeb5-5dc7-45f3-8303-d0bcfeef1c8a" ExTinyMD = "fec76197-d59f-46dd-a0ed-76a83c21f7aa" FFTW = "7a1cc6ca-52ef-59f5-83cd-3a7055c09341" FastChebInterp = "cf66c380-9a80-432c-aff8-4f9c79c0bdde" LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e" LoopVectorization = "bdcacae8-1622-11e9-2a5c-532679323890" Polynomials = "f27b6e38-b328-58d1-80ce-0feddd5e7a45" -Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" SpecialFunctions = "276daf66-3868-5448-9aa4-cd146d93841b" -TaylorSeries = "6aa5eb33-94cf-58f4-a9d0-e4b2c4fc25ea" [compat] -julia = "1" +ChebParticleMesh = "0.1.0" +DoubleFloats = "1.4.2" +ExTinyMD = "0.2.6" +FFTW = "1.8.0" +FastChebInterp = "1.2.0" +LinearAlgebra = "1.11.0" +Polynomials = "4.0.11" +SpecialFunctions = "2.4.0" +julia = "1.10" [extras] +EwaldSummations = "329efeb5-5dc7-45f3-8303-d0bcfeef1c8a" +Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c" +TaylorSeries = "6aa5eb33-94cf-58f4-a9d0-e4b2c4fc25ea" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" [targets] -test = ["Test"] +test = ["Test", "TaylorSeries", "Random", "EwaldSummations"] diff --git a/src/types.jl b/src/types.jl index 905e28d..bd71389 100644 --- a/src/types.jl +++ b/src/types.jl @@ -18,6 +18,8 @@ struct FSSoG_naive{T} <: ExTinyMD.AbstractInteraction n_atoms::Int end +Base.show(io::IO, fssog_naive::FSSoG_naive{T}) where{T} = print(io, "FSSoG_naive($T), b=$(fssog_naive.b), σ=$(fssog_naive.σ), ω=$(fssog_naive.ω), M=$(fssog_naive.M), r_c=$(fssog_naive.r_c), k_c=$(fssog_naive.k_c), ϵ=$(fssog_naive.ϵ), L=$(fssog_naive.L), n_atoms=$(fssog_naive.n_atoms)") + mutable struct FSSoGInteraction{T} <: ExTinyMD.AbstractInteraction b::T σ::T @@ -62,6 +64,8 @@ mutable struct FSSoGInteraction{T} <: ExTinyMD.AbstractInteraction chebuseries::ChebPoly{1, T, T} end +Base.show(io::IO, fssog::FSSoGInteraction{T}) where{T} = print(io, "FSSoGInteraction($T), b=$(fssog.b), σ=$(fssog.σ), ω=$(fssog.ω), M=$(fssog.M), M_mid=$(fssog.M_mid), ϵ=$(fssog.ϵ), L=$(fssog.L), r_c=$(fssog.r_c), Q_0=$(fssog.Q_0), N_grid_mid=$(fssog.gridinfo.N_pad), N_grid_long=$(size(fssog.H_r))") + mutable struct FSSoGThinInteraction{T} <: ExTinyMD.AbstractInteraction b::T σ::T @@ -97,4 +101,6 @@ mutable struct FSSoGThinInteraction{T} <: ExTinyMD.AbstractInteraction chebcoefs0::Vector{T} grids0::Vector{T} chebuseries::ChebPoly{1, T, T} -end \ No newline at end of file +end + +Base.show(io::IO, fssog_thin::FSSoGThinInteraction{T}) where{T} = print(io, "FSSoGThinInteraction($T), b=$(fssog_thin.b), σ=$(fssog_thin.σ), ω=$(fssog_thin.ω), M=$(fssog_thin.M), ϵ=$(fssog_thin.ϵ), L=$(fssog_thin.L), r_c=$(fssog_thin.r_c), Q_0=$(fssog_thin.Q_0), N_grid=$(size(fssog_thin.H_r))") diff --git a/test/runtests.jl b/test/runtests.jl index 061776a..c9ddaa6 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -1,6 +1,7 @@ using FastSpecSoG using Test -using ExTinyMD, EwaldSummations, TaylorSeries, FFTW, Polynomials, DoubleFloats +using ExTinyMD, EwaldSummations, TaylorSeries, FFTW, Polynomials +using DoubleFloats using Random Random.seed!(1234)