From 2b2c2d7a0bbf07e8ccdd1e5949951f5491c56c9a Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:33:15 +0200 Subject: [PATCH 01/12] Add TOML and Comonicon --- Project.toml | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/Project.toml b/Project.toml index cd3cd16..3919ba2 100644 --- a/Project.toml +++ b/Project.toml @@ -4,6 +4,7 @@ version = "0.1.0" [deps] Arianna = "07692032-97b4-4f8d-80d7-e18df88d31a9" +Comonicon = "863f3e99-da2a-4334-8734-de3dacbe5542" ComponentArrays = "b0b7db55-cfe3-40fc-9ded-d10e2dbeff66" ConcreteStructs = "2569d6c7-a4a2-43d3-a901-331e8e4be471" Coverage = "a2441757-f6aa-5fb2-8edb-039e3f45d037" @@ -15,15 +16,16 @@ PProf = "e4faabce-9ead-11e9-39d9-4379958e3056" Printf = "de0858da-6303-5e67-8744-51eddeeeb8d7" StaticArrays = "90137ffa-7385-5640-81b9-e52037218182" Statistics = "10745b16-79ce-11e8-11f9-7d13ad32a3b2" +TOML = "fa267f1f-6049-4f14-aa54-33bafae1ed76" Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40" -YAML = "ddb6d928-2868-570f-bddf-ab3f9cf99eb6" [compat] Arianna = "0.1.2" +Comonicon = "1.0.8" Coverage = "1.6.1" DataStructures = "0.18.20" DelimitedFiles = "1.9.1" PProf = "3.2.0" Printf = "1.11.0" -YAML = "0.4.12" +TOML = "1.0.3" julia = "1.9" From 26d2a622d19ea616f636cb00600a77d44cb8bd02 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:34:05 +0200 Subject: [PATCH 02/12] Add CLI function --- src/ParticlesMC.jl | 134 +++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 134 insertions(+) diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index 1139b4a..0e722ad 100644 --- a/src/ParticlesMC.jl +++ b/src/ParticlesMC.jl @@ -1,6 +1,8 @@ module ParticlesMC using Arianna, StaticArrays +using Comonicon, TOML +using Comonicon: @main export Particles abstract type Particles <: AriannaSystem end @@ -51,4 +53,136 @@ include("IO/IO.jl") using .IO: XYZ, EXYZ, LAMMPS, load_configuration, load_chains export XYZ, EXYZ, LAMMPS, load_configuration, load_chains + +""" +ParticlesMC implemented in Comonicon. + +# Arguments + +- `params`: Path to the TOML parameter file. +""" +@main function particlesmc(params::String) + if !isfile(params) + error("Parameter file '$params' does not exist in the current path.") + end + params = TOML.parsefile(params) + + # Extract system parameters + system = params["system"] + temperature = system["temperature"] + density = system["density"] + model = system["model"] + config = system["config"] + if !isfile(config) + error("Configuration file '$config' does not exist in the current path.") + end + list_type = get(system, "list_type", "LinkedList") # optional field + bonds = get(system, "bonds", nothing) + + # Extract simulation parameters + sim = params["simulation"] + steps = sim["steps"] + burn = get(sim, "burn", 0) + seed = sim["seed"] + parallel = sim["parallel"] + output_path = sim["output_path"] + + # Setup RNG and basic variables + + # optional field + + if bonds !== nothing + chains = load_chains(config, args=Dict( + "temperature" => [temperature], + "density" => [density], + "model" => [model], + "list_type" => list_type, + "bonds" => bonds, + )) + else + chains = load_chains(config, args=Dict( + "temperature" => [temperature], + "density" => [density], + "model" => [model], + "list_type" => list_type, + )) + end + algorithm_list = [] + # Setup moves + pool = [] + for move in sim["move"] + prob = move["probability"] + policy = move["policy"] + action = move["action"] + parameters = get(move, "parameters", Dict()) + param_obj = ComponentArray() + + # Create action object + if action == "Displacement" + action_obj = Displacement(0, zero(chains[1].box), 0.0) + if "sigma" in keys(parameters) + param_obj = ComponentArray(σ = parameters["sigma"]) + else + error("Missing parameter 'sigma' for action: $action") + end + if policy == "SimpleGaussian" + policy_obj = SimpleGaussian() + else + error("Unsupported policy: $policy for action: $action") + end + else + error("Unsupported action: $action") + end + + # Build move + move_obj = Move(action_obj, policy_obj, param_obj, prob) + push!(pool, move_obj) + end + push!(algorithm_list, (algorithm=Metropolis, pool=pool, seed=seed, parallel=parallel, sweepstep=length(chains[1]))) + + # Setup outputs + for output in sim["output"] + alg = output["algorithm"] + scheduler_params = output["scheduler_params"] + callbacks = get(output, "callbacks", []) + fmt = get(output, "fmt", "XYZ") + interval = scheduler_params["linear_interval"] + if "log_base" in keys(scheduler_params) + block = build_schedule(interval, 0, 2.0) + sched = build_schedule(steps, burn, block) + else + sched = build_schedule(steps, burn, interval) + end + if alg == "StoreCallbacks" + callbacks = map(c -> eval(Meta.parse("callback_$c")), callbacks) + algorithm = ( + algorithm = eval(Meta.parse(alg)), + callbacks = callbacks, + scheduler = sched, + ) + elseif alg == "StoreTrajectories" || alg == "StoreLastFrames" + algorithm = ( + algorithm = eval(Meta.parse(alg)), + scheduler = sched, + fmt = eval(Meta.parse("$(fmt)()")), + ) + elseif alg == "PrintTimeSteps" + algorithm = ( + algorithm = eval(Meta.parse(alg)), + scheduler = build_schedule(steps, burn, steps ÷ 10), + ) + else + error("Unsupported output algorithm: $alg") + end + push!(algorithm_list, algorithm) + end + M=1 + path = joinpath(output_path, "N$(chains[1].N)/T$(chains[1].temperature)/M$M") + simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true) + + # Run the simulation + run!(simulation) + +end + end \ No newline at end of file From d3da047da70ce19c5e7b54ab9c8af8b15e89a816 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:34:30 +0200 Subject: [PATCH 03/12] Build ParticlesMC --- deps/build.jl | 1 + 1 file changed, 1 insertion(+) create mode 100644 deps/build.jl diff --git a/deps/build.jl b/deps/build.jl new file mode 100644 index 0000000..5479fa8 --- /dev/null +++ b/deps/build.jl @@ -0,0 +1 @@ +using ParticlesMC; ParticlesMC.comonicon_install() \ No newline at end of file From 97ee4dee1bf4794e8adff69f10ecc3de3a3a2401 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:35:28 +0200 Subject: [PATCH 04/12] Trivia --- .gitignore | 1 + 1 file changed, 1 insertion(+) diff --git a/.gitignore b/.gitignore index 4c4c058..6b0bc83 100644 --- a/.gitignore +++ b/.gitignore @@ -16,5 +16,6 @@ Manifest.toml log_output/ log_error/ data/ +deps/build.log !config_0.xyz From 203d9c53ae57ac471d33f39f9f93ee23903407a2 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:36:04 +0200 Subject: [PATCH 05/12] Params file for CLI --- test/params.toml | 38 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 38 insertions(+) create mode 100644 test/params.toml diff --git a/test/params.toml b/test/params.toml new file mode 100644 index 0000000..9ea22d4 --- /dev/null +++ b/test/params.toml @@ -0,0 +1,38 @@ +[system] +config = "config_0.xyz" +temperature = 0.231 +density = 1.192060351952634 +model = "JBB" +list_type = "LinkedList" + +[simulation] +type = "Metropolis" +steps = 1000 +seed = 10 +parallel = false +output_path = "data/test/particles/KA2D_distribution" + +[[simulation.move]] +action = "Displacement" +probability = 1.0 +policy = "SimpleGaussian" +parameters = {sigma = 0.05} + +[[simulation.output]] +algorithm = "StoreCallbacks" +callbacks = ["energy", "acceptance"] +scheduler_params = {linear_interval = 100} + +[[simulation.output]] +algorithm = "StoreTrajectories" +scheduler_params = {linear_interval = 100} +fmt = "XYZ" + +[[simulation.output]] +algorithm = "StoreLastFrames" +scheduler_params = {linear_interval = 1000} +fmt = "XYZ" + +[[simulation.output]] +algorithm = "PrintTimeSteps" +scheduler_params = {linear_interval = 100} \ No newline at end of file From 3f9d924bd97c0ad515211a18a165a28bce50f49c Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Tue, 6 May 2025 18:37:31 +0200 Subject: [PATCH 06/12] Replace script by comonicon --- scripts/main.jl | 29 ---------------------- scripts/parse_input.jl | 55 ------------------------------------------ 2 files changed, 84 deletions(-) delete mode 100644 scripts/main.jl delete mode 100644 scripts/parse_input.jl diff --git a/scripts/main.jl b/scripts/main.jl deleted file mode 100644 index e4f76df..0000000 --- a/scripts/main.jl +++ /dev/null @@ -1,29 +0,0 @@ -using Arianna -using ParticlesMC - -include("parse_input.jl") - -function main(args) - - verbose = args["verbose"] - # Print arguments - if verbose - println("Parsed args:") - for (arg, val) in args - println(" $arg => $val") - end - end - - # Load init file (or files) - init_path = args["init_file"] - chains = load_init_files(init_path; args=args, verbose=verbose, tails=".xyz") - - return nothing - -end - -if abspath(PROGRAM_FILE) == @__FILE__ - cl_args = parse_commandline() - args = load_config_file(cl_args) - main(args) -end \ No newline at end of file diff --git a/scripts/parse_input.jl b/scripts/parse_input.jl deleted file mode 100644 index a44969b..0000000 --- a/scripts/parse_input.jl +++ /dev/null @@ -1,55 +0,0 @@ -using ArgParse -using YAML - -function parse_commandline() - parser = ArgParseSettings() - @add_arg_table! parser begin - "init_file" - help = "Path to the initial configuration file (accepts multiple files)" - arg_type = String - required = true - "config_file" - help = "Path to the simulation parameters file (e.g., input.yaml)" - arg_type = String - required = true - "--steps" - help = "Ovveride the number of steps in the config file" - arg_type = Int - "--nsim" - help = "Ovveride the number of chains per config file" - arg_type = Int - "--temperature", "-T" - help = "Ovveride the temperature in the input file" - arg_type = Float64 - "--density", "-D" - help = "Ovveride the density in the input file (affine transformation)" - arg_type = Float64 - "--model" - help = "Ovveride the model in the input file" - arg_type = String - "--list_type" - help = "Ovveride the cell list type (EmptyList or LinkedList)" - arg_type = String - "--verbose", "-v" - help = "verbose" - action = :store_true - "--seed" - help = "Override random number seed" - arg_type = Int - end - - return parse_args(parser) - -end - -function load_config_file(cl_args) - args = YAML.load_file(cl_args["config_file"]) - for key in keys(cl_args) - if cl_args[key] !== nothing - args[key] = cl_args[key] - end - end - return args -end - -nothing \ No newline at end of file From 62c53b746514c1aad5ce19a30c3f417f89bc3f45 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 17:46:04 +0200 Subject: [PATCH 07/12] Trivia --- src/models.jl | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/models.jl b/src/models.jl index 06a7512..4c5c94b 100644 --- a/src/models.jl +++ b/src/models.jl @@ -131,6 +131,7 @@ end ############################################################################### struct SmoothLennardJones{T<:AbstractFloat} <: DiscreteModel + name::String ϵ::T σ::T ϵ4::T @@ -150,7 +151,7 @@ function SmoothLennardJones(ϵ::T, σ::T; rcut::T=2.5*σ, name = "SmoothLennardJ C2_σ2 = C2 / σ2 C4_σ4 = C4 / σ2 ^ 2 rcut2= rcut^2 - return SmoothLennardJones(ϵ, σ, 4ϵ, σ2, C0, C2_σ2, C4_σ4, rcut, rcut2) + return SmoothLennardJones(name, ϵ, σ, 4ϵ, σ2, C0, C2_σ2, C4_σ4, rcut, rcut2) end function potential(r2::T, model::SmoothLennardJones) where T <: AbstractFloat From ed5e9c4cf88d5543401afbe95f55afc35f5a7ec5 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 17:46:26 +0200 Subject: [PATCH 08/12] Add model feature in TOML files --- src/ParticlesMC.jl | 18 ++++++++++++++---- 1 file changed, 14 insertions(+), 4 deletions(-) diff --git a/src/ParticlesMC.jl b/src/ParticlesMC.jl index 0e722ad..6036bdf 100644 --- a/src/ParticlesMC.jl +++ b/src/ParticlesMC.jl @@ -71,14 +71,17 @@ ParticlesMC implemented in Comonicon. system = params["system"] temperature = system["temperature"] density = system["density"] - model = system["model"] config = system["config"] + model = get(system, "model", nothing) + if model === nothing + model = params["model"] + end # optional field if !isfile(config) error("Configuration file '$config' does not exist in the current path.") end list_type = get(system, "list_type", "LinkedList") # optional field bonds = get(system, "bonds", nothing) - + # Extract simulation parameters sim = params["simulation"] steps = sim["steps"] @@ -130,10 +133,17 @@ ParticlesMC implemented in Comonicon. else error("Unsupported policy: $policy for action: $action") end + elseif action == "MoleculeFlip" + action_obj = MoleculeFlip(0, 0, 0.0) + param_obj = Vector{Float64}() + if policy == "DoubleUniform" + policy_obj = DoubleUniform() + else + error("Unsupported policy: $policy for action: $action") + end else - error("Unsupported action: $action") + error("Unsupported action: $action") end - # Build move move_obj = Move(action_obj, policy_obj, param_obj, prob) push!(pool, move_obj) From 70c7e807dcb02bb7d3e045a1b587dfde34e8bbc3 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 17:47:12 +0200 Subject: [PATCH 09/12] Write bonds in store_lastframe, which allows us to relaunch molecular simulations --- src/IO/IO.jl | 104 +++++++++++++++++++++++++++++++++++++++-------- src/IO/exyz.jl | 5 +++ src/IO/lammps.jl | 30 +++++++++++++- src/IO/xyz.jl | 4 ++ 4 files changed, 125 insertions(+), 18 deletions(-) diff --git a/src/IO/IO.jl b/src/IO/IO.jl index 0db750a..35ecb81 100644 --- a/src/IO/IO.jl +++ b/src/IO/IO.jl @@ -34,6 +34,7 @@ function load_configuration(filename::String) return load_configuration(io, LAMMPS()) else error("Unsupported file format: $filename") + return nothing end end @@ -53,7 +54,7 @@ function load_configuration(io, format::Arianna.Format; m=1) error("molecule dimension must be 1") end molecule = Vector{Int}(undef, N) - btype, bond = read_bonds(data, N, format) + bond = read_bonds(data, N, format) end if bool_species species_d, species_index = column_info["species"] @@ -93,12 +94,51 @@ function load_configuration(io, format::Arianna.Format; m=1) ) if bool_molecule config_dict[:molecule] = molecule - config_dict[:btype] = btype config_dict[:bond] = bond end return config_dict end +function read_bonds(filename::String, N) + io = open(filename, "r") + N_bonds = parse(Int, io[1]) + return construct_bonds_array(io[2:end], N_bonds, N) +end + +function construct_bonds_array(io, N_bonds, N) + bond = [Vector{Int}() for _ in 1:N] + bond_index = 1 + for i in 1:N_bonds + line = split(io[i], " ") + if length(line) != 2 + error("Invalid bond format in line $i: expected two integers.") + end + try + atom_i, atom_j = parse.(Int, line[bond_index:bond_index+1]) + catch + error("Invalid bond format in line $i: Could not parse integers.") + end + push!(bond[atom_i], atom_j) + push!(bond[atom_j], atom_i) + end + return bond +end + +function get_model(data, i::Int, j::Int) + key = i <= j ? "$i-$j" : "$j-$i" + m = data[key] + if m["name"] == "GeneralKG" + return GeneralKG(m["epsilon"], m["sigma"], m["k"], m["r0"]; rcut = m["rcut"]) + elseif m["name"] == "SmoothLennardJones" + return SmoothLennardJones(m["epsilon"], m["sigma"]; rcut = m["rcut"]) + elseif m["name"] == "LennardJones" + return LennardJones(m["epsilon"], m["sigma"]; rcut = m["rcut"]) + else + error("Model $(m["name"]) is not implemented") + return nothing + end +end + function read_bonds(data, N, format::Arianna.Format) selrow = get_selrow(format, N, 1) bonds_data = data[N+selrow:end] @@ -133,15 +173,16 @@ function read_bonds(data, N, format::Arianna.Format) else btype_ij = 1 end - push!(btype[atom_i], btype_ij) - push!(btype[atom_j], btype_ij) + #push!(btype[atom_i], btype_ij) + #push!(btype[atom_j], btype_ij) end else error("Bond array is not written in the $format file") end - return btype, bond + return bond end + function missing_key_error(key) error(error("$key array has not been found in metadata or is not defined. Define the $key in the args Dict")) end @@ -201,12 +242,7 @@ function load_chains(init_path; args=Dict(), verbose=false) # Fold back into the box initial_position_array .= [[fold_back(x, box) for x in X] for (X, box) in zip(initial_position_array, initial_box_array)] # Parse model - if occursin(r"\(", input_models[1]) && occursin(r"\)", input_models[1]) - model = eval(Meta.parse(input_models[1])) # Parse the string if it has parentheses - else - model = eval(Meta.parse(input_models[1] * "()")) # Else, append () and evaluate - end - @assert isa(model, AbstractArray) + # Copy configurations nsim times (replicas) if haskey(args, "nsim") && !isnothing(args["nsim"]) && args["nsim"] > 1 nsim = args["nsim"] @@ -218,7 +254,17 @@ function load_chains(init_path; args=Dict(), verbose=false) end # Handle cell list (this is classy) available_species = unique(vcat(initial_species_array...)) - maxcut = maximum([m.rcut for m in model]) + n_species = length(available_species) + if input_models[1] isa Dict + model_matrix = SMatrix{n_species, n_species}([get_model(input_models[1], i, j) for i in 1:n_species, j in 1:n_species]) + elseif occursin(r"\(", input_models[1]) && occursin(r"\)", input_models[1]) + model_matrix = eval(Meta.parse(input_models[1])) # Parse the string if it has parentheses + else + model_matrix = eval(Meta.parse(input_models[1] * "()")) # Else, append () and evaluate + end + @assert isa(model_matrix, AbstractArray) + + maxcut = maximum([m.rcut for m in model_matrix]) Z = mean(initial_density_array) * volume_sphere(maxcut, d) list_type = Z / N < 0.1 ? LinkedList : EmptyList if haskey(args, "list_type") && !isnothing(args["list_type"]) @@ -230,10 +276,10 @@ function load_chains(init_path; args=Dict(), verbose=false) if bool_molecule initial_molecule_array = broadcast_dict(config_dict, :molecule) initial_bond_array = broadcast_dict(config_dict, :bond) - initial_btype_array = broadcast_dict(config_dict, :btype) - chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model, initial_bond_array[k], list_type=list_type) for k in eachindex(initial_position_array)] + #initial_btype_array = broadcast_dict(config_dict, :btype) + chains = [System(initial_position_array[k], initial_species_array[k], initial_molecule_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, initial_bond_array[k], list_type=list_type) for k in eachindex(initial_position_array)] else - chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model, list_type=list_type) for k in eachindex(initial_position_array)] + chains = [System(initial_position_array[k], initial_species_array[k], initial_density_array[k], initial_temperature_array[k], model_matrix, list_type=list_type) for k in eachindex(initial_position_array)] end verbose && println("$(length(chains)) chains created") return chains @@ -255,6 +301,23 @@ function write_position(io, position, digits::Int) return nothing end +function store_bonds(io, system::Molecules, format::Arianna.Format) + s = 0 + for bond in system.bonds + s += length(bond) + end + println(io, s ÷ 2) + write_bonds_header(io, format) + for i in 1:system.N + for j in system.bonds[i] + if i < j + println(io, "$i $j") + end + end + end + return nothing +end + function Arianna.store_trajectory(io, system::Atoms, t, format::Arianna.Format; digits::Integer=6) write_header(io, system, t, format, digits) for (species, position) in zip(system.species, system.position) @@ -273,5 +336,14 @@ function Arianna.store_trajectory(io, system::Molecules, t, format::Arianna.Form return nothing end +function Arianna.store_lastframe(io, system::Molecules, t, format::Arianna.Format; digits::Integer=6) + write_header(io, system, t, format, digits) + for (molecule, species, position) in zip(system.molecule, system.species, system.position) + print(io, "$molecule $species") + write_position(io, position, digits) + end + store_bonds(io, system, format) + return nothing +end -end # module \ No newline at end of file +end # module IO \ No newline at end of file diff --git a/src/IO/exyz.jl b/src/IO/exyz.jl index 97f4b5a..8bc99a9 100644 --- a/src/IO/exyz.jl +++ b/src/IO/exyz.jl @@ -83,6 +83,11 @@ function read_bonds_header(bonds, format::EXYZ) return N_bonds, column_info end +function write_bonds_header(io, ::EXYZ) + println(io, "Properties=bond:I:2") + return nothing +end + function write_header(io, system::Particles, t, format::EXYZ, digits::Integer) println(io, length(system)) box_str = compute_box_str(system.box, format) diff --git a/src/IO/lammps.jl b/src/IO/lammps.jl index b448054..fad7732 100644 --- a/src/IO/lammps.jl +++ b/src/IO/lammps.jl @@ -5,6 +5,33 @@ struct LAMMPS <: Arianna.Format end end +function store_bonds(io, system::Molecules, format::LAMMPS) + error("LAMMPS format does not support bonds format yet.") + return nothing +end + +function validate_line_format(line::String, expected_columns::Vector{String}) + split_line = split(line, " ") + if length(split_line) != length(expected_columns) + error("Line does not match the expected format. Expected columns: $(join(expected_columns, ", "))") + end + for (i, column) in enumerate(expected_columns) + if column == "type" || column == "molecule" + try + parse(Int, split_line[i]) + catch + error("Column '$column' must be an integer. Found: $(split_line[i])") + end + elseif column in ["x", "y", "z"] + try + parse(Float64, split_line[i]) + catch + error("Column '$column' must be a float. Found: $(split_line[i])") + end + end + end +end + function parse_column_string(column_str::AbstractString, ::LAMMPS) columns = split(column_str, " ") column_info = OrderedDict{String, Vector}() # Use OrderedDict to maintain order @@ -23,7 +50,7 @@ function parse_column_string(column_str::AbstractString, ::LAMMPS) dimension = 2 column_info["pos"] = [dimension, index] end - elseif (column_name == "y") || (column_name == "y") || (column_name == "ITEM:") || (column_name == "ATOMS") + elseif (column_name == "y") || (column_name == "ITEM:") || (column_name == "ATOMS") continue else error("$column_name is not supported") @@ -33,7 +60,6 @@ function parse_column_string(column_str::AbstractString, ::LAMMPS) return column_info end - function get_selrow(::LAMMPS, N, m) return m ≥ 0 ? (N + 9) * m - N + 1 : length(data) + m * (N + 9) + 3 end diff --git a/src/IO/xyz.jl b/src/IO/xyz.jl index 4faf528..d37c321 100644 --- a/src/IO/xyz.jl +++ b/src/IO/xyz.jl @@ -71,6 +71,10 @@ function read_bonds_header(bonds, format::XYZ) return N_bonds, column_info end +function write_bonds_header(io, ::XYZ) + println(io, "columns:bond") + return nothing +end function write_header(io, system::Particles, t, format::XYZ, digits::Integer) println(io, length(system)) From c1cfdfffad9ad298dfdcd9b3ac2bd5fc46a21129 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 17:47:51 +0200 Subject: [PATCH 10/12] New bonds fmt --- test/molecule.exyz | 12004 +++++++++++++++++++++---------------------- test/molecule.xyz | 12004 +++++++++++++++++++++---------------------- 2 files changed, 12004 insertions(+), 12004 deletions(-) diff --git a/test/molecule.exyz b/test/molecule.exyz index 3d00639..55fba85 100644 --- a/test/molecule.exyz +++ b/test/molecule.exyz @@ -1,6004 +1,6004 @@ 3000 -Lattice="13.572088082974531 0.0 0.0 0.0 13.572088082974531 0.0 0.0 0.0 13.572088082974531" Properties=:molecule:I:1:species:S:1:pos:R:3 -1 1 7.915745 6.499403 5.439377 -1 2 8.686447 6.405287 5.854500 -1 3 8.433551 5.791239 4.990624 -2 1 8.780359 8.778322 2.589954 -2 2 9.194078 9.447183 2.288510 -2 3 8.977590 8.778497 1.634363 -3 1 7.768901 9.095694 5.173104 -3 2 7.437460 9.446955 5.964625 -3 3 8.245010 8.951932 6.007650 -4 1 3.730574 9.226046 9.811441 -4 2 3.577274 9.811962 9.074493 -4 3 3.615190 8.836927 8.949118 -5 1 4.884079 4.058412 7.454739 -5 2 5.397721 3.328981 7.488639 -5 3 4.455447 3.222419 7.543428 -6 1 1.366438 4.441835 3.172009 -6 2 2.180450 4.088097 3.032380 -6 3 1.312651 3.773414 2.553331 -7 1 6.596564 6.853044 1.517541 -7 2 5.876232 7.248025 1.294417 -7 3 5.823627 6.266377 1.496635 -8 1 6.631419 3.418510 7.867012 -8 2 7.286474 3.151395 8.340830 -8 3 6.371292 2.923731 8.708811 -9 1 5.704986 4.569646 6.007213 -9 2 5.682706 5.450160 5.728561 -9 3 4.973554 4.799237 5.565429 -10 1 10.815523 3.977999 6.672949 -10 2 11.007151 3.841455 7.520084 -10 3 10.369015 3.235552 7.055096 -11 1 4.800131 2.452558 8.779194 -11 2 4.549911 2.332607 9.587899 -11 3 4.194263 1.811462 8.697854 -12 1 5.087757 -0.634527 1.211895 -12 2 5.744460 -0.000735 1.609853 -12 3 5.623217 -0.193033 0.583577 -13 1 9.124769 6.330066 9.167734 -13 2 8.834322 6.182004 9.977302 -13 3 8.708222 5.467412 9.226981 -14 1 2.679311 6.787812 5.587033 -14 2 2.442363 7.641372 5.697195 -14 3 1.822741 7.107693 5.144191 -15 1 10.799818 2.123334 4.702198 -15 2 11.427004 2.594242 4.332974 -15 3 11.451704 1.540949 4.417941 -16 1 14.220467 5.181353 10.656671 -16 2 14.464386 4.830515 9.823793 -16 3 14.330417 4.185564 10.494252 -17 1 10.356183 8.976527 4.102431 -17 2 11.103390 8.567240 3.800417 -17 3 10.383587 8.049260 4.187559 -18 1 4.619872 7.114189 8.931992 -18 2 4.889914 7.612203 8.255472 -18 3 5.265247 6.749710 8.158187 -19 1 4.210476 1.960963 0.482027 -19 2 4.304511 1.089405 0.705565 -19 3 5.059107 1.596722 0.279983 -20 1 10.264383 12.001197 2.363408 -20 2 11.107672 12.484881 2.302221 -20 3 10.454062 12.640195 1.610864 -21 1 8.657880 3.494818 5.226043 -21 2 9.438888 3.499662 4.836571 -21 3 8.727920 3.065636 4.350522 -22 1 11.845200 9.969728 10.185371 -22 2 12.278138 9.610198 9.425224 -22 3 11.374253 9.315443 9.780391 -23 1 4.850120 0.560919 2.175605 -23 2 5.091422 0.932620 2.992587 -23 3 5.570227 0.173924 2.611300 -24 1 13.286508 5.161769 10.554844 -24 2 13.453388 4.500952 11.258662 -24 3 12.515450 4.708072 10.860717 -25 1 8.746816 10.631823 0.826717 -25 2 8.671021 10.429457 1.773653 -25 3 8.979785 9.746392 1.191546 -26 1 9.847840 1.590561 7.885478 -26 2 10.026416 1.450093 8.775385 -26 3 9.396194 0.913855 8.266043 -27 1 12.874781 6.541771 12.821728 -27 2 12.054746 6.666867 13.132739 -27 3 12.193913 5.841956 12.454999 -28 1 12.675097 9.560397 5.842512 -28 2 13.213275 10.347865 5.795955 -28 3 12.590027 10.144109 6.608353 -29 1 10.619894 8.612646 5.032275 -29 2 10.075920 8.700609 5.833324 -29 3 9.717168 8.684009 4.859048 -30 1 0.622254 9.713762 7.553514 -30 2 1.435274 9.701347 7.899769 -30 3 0.997311 8.942941 7.288286 -31 1 4.481030 7.590023 12.044738 -31 2 4.011313 6.856866 12.172334 -31 3 4.127511 7.276794 11.222271 -32 1 6.536160 0.953564 6.539211 -32 2 6.753121 1.734299 6.178581 -32 3 6.136917 1.052382 5.724934 -33 1 -0.374005 10.353286 14.047835 -33 2 0.354709 10.684501 13.648908 -33 3 -0.455298 10.396114 13.090497 -34 1 3.669823 4.040428 12.136068 -34 2 4.080591 4.362955 11.307352 -34 3 3.381288 3.703935 11.214607 -35 1 4.385458 8.408954 9.951985 -35 2 4.630996 9.259690 9.994038 -35 3 4.865047 8.735005 9.254221 -36 1 6.714285 1.999724 10.571291 -36 2 7.104867 2.764496 10.591277 -36 3 6.311674 2.703177 10.025236 -37 1 3.731665 1.445968 7.186155 -37 2 3.891290 1.145070 8.033832 -37 3 3.338433 0.637706 7.359392 -38 1 10.281037 12.456545 9.570920 -38 2 11.126832 12.767256 9.693254 -38 3 10.962486 11.863999 9.579903 -39 1 8.721311 11.245775 11.833729 -39 2 8.577207 10.445057 12.160003 -39 3 7.978471 10.756979 11.511967 -40 1 7.984665 4.814891 4.919510 -40 2 8.510258 4.149658 4.455146 -40 3 7.848858 3.857462 5.224960 -41 1 8.285835 4.313518 3.568077 -41 2 8.011755 5.020133 3.111671 -41 3 7.482564 4.201305 3.114714 -42 1 5.789039 4.238131 7.614486 -42 2 5.318581 4.191053 8.353546 -42 3 5.096850 4.936628 7.781228 -43 1 4.723880 13.342349 2.713082 -43 2 5.152049 12.604318 3.145515 -43 3 4.152455 12.542278 2.791448 -44 1 8.932790 3.379473 12.542090 -44 2 9.175543 4.170225 12.620723 -44 3 8.156022 3.898871 12.639965 -45 1 9.471885 6.337619 6.439814 -45 2 9.315694 5.917564 7.243379 -45 3 8.877026 5.575531 6.430336 -46 1 1.948794 11.789172 1.253046 -46 2 2.450066 11.037952 1.063901 -46 3 1.594081 11.293472 0.586898 -47 1 12.783276 3.703562 11.261632 -47 2 12.295177 4.260509 11.776459 -47 3 12.488780 3.361145 12.115169 -48 1 7.941235 4.969308 10.693039 -48 2 8.822702 5.239257 10.299370 -48 3 8.183972 4.607964 9.903693 -49 1 5.557151 2.856205 9.376763 -49 2 5.491733 3.839889 9.438371 -49 3 5.303207 3.292933 8.564035 -50 1 10.726049 1.549373 7.666678 -50 2 11.013623 1.128816 6.975069 -50 3 10.132352 0.867931 7.319408 -51 1 6.926725 4.136004 13.486196 -51 2 7.024586 3.824410 14.314826 -51 3 6.263250 4.349907 14.112708 -52 1 3.144661 2.075733 6.906837 -52 2 2.871119 2.714548 7.514543 -52 3 2.995924 1.697193 7.793867 -53 1 2.956522 3.095586 13.329338 -53 2 2.231626 3.563982 13.667363 -53 3 2.221954 2.926214 12.869164 -54 1 -0.054397 5.959599 0.811547 -54 2 0.804278 6.096618 0.375938 -54 3 0.036186 6.487348 -0.093154 -55 1 10.451822 7.111869 0.474291 -55 2 10.719791 6.311415 0.652097 -55 3 9.751486 6.511572 0.847870 -56 1 5.320699 3.769636 5.980654 -56 2 5.646201 3.893486 6.741297 -56 3 4.844560 3.280314 6.590020 -57 1 5.134625 14.113930 9.049504 -57 2 5.438039 13.562297 9.713856 -57 3 5.295324 13.270727 8.699106 -58 1 1.269898 10.986513 13.250709 -58 2 1.888392 11.635390 13.021623 -58 3 2.002589 10.803513 12.571141 -59 1 9.196737 11.444301 3.280337 -59 2 8.511983 11.269802 3.792946 -59 3 9.359396 10.820521 3.948586 -60 1 13.622744 8.982382 10.789591 -60 2 13.721874 9.209037 9.970390 -60 3 12.810058 9.355859 10.424935 -61 1 2.456376 1.661365 11.374937 -61 2 2.662101 2.157822 12.130219 -61 3 2.077945 1.330228 12.315453 -62 1 8.346887 11.605548 8.567310 -62 2 8.983530 11.199924 9.055824 -62 3 7.991892 10.882845 9.169255 -63 1 9.416194 2.955445 3.324253 -63 2 10.286949 3.271741 3.372541 -63 3 10.087161 2.461463 2.857482 -64 1 7.454189 6.698284 0.846703 -64 2 8.302060 6.519720 0.968429 -64 3 7.978770 7.449672 1.017549 -65 1 0.056458 6.083821 4.110731 -65 2 -0.516712 6.547914 4.538475 -65 3 -0.248143 5.596089 4.790408 -66 1 8.792963 1.835069 2.463785 -66 2 9.182675 1.507768 3.122861 -66 3 9.760539 1.423836 2.390045 -67 1 12.133273 6.475873 10.776400 -67 2 12.109221 5.566467 11.191852 -67 3 12.382235 5.728026 10.246348 -68 1 9.940155 9.397556 10.183917 -68 2 10.656409 9.454899 10.623510 -68 3 10.268794 8.488912 10.328489 -69 1 7.488429 10.040222 9.575808 -69 2 7.882125 9.352612 9.986225 -69 3 6.956147 9.221128 9.777241 -70 1 10.690868 -0.029028 5.419928 -70 2 11.205310 -0.385081 4.713787 -70 3 10.257727 -0.640981 4.771495 -71 1 10.954756 11.987143 8.542012 -71 2 11.682902 12.237614 8.111354 -71 3 10.776274 12.293251 7.697842 -72 1 5.552690 4.906199 3.157257 -72 2 5.349097 5.763805 3.212494 -72 3 4.711571 5.151244 2.760666 -73 1 5.915184 5.580872 9.275679 -73 2 6.162799 5.392714 10.185709 -73 3 5.436698 4.899868 9.788643 -74 1 9.896178 11.205455 6.372014 -74 2 10.138551 10.418688 6.840239 -74 3 9.221449 10.608552 6.501019 -75 1 8.301201 0.673371 1.153044 -75 2 7.876330 0.761365 1.933137 -75 3 7.395328 1.095559 1.114829 -76 1 11.360082 8.967398 7.181414 -76 2 11.848445 9.680158 7.227605 -76 3 11.755842 9.047935 6.396340 -77 1 11.519170 2.615237 5.705506 -77 2 11.007831 2.613163 6.428014 -77 3 10.565018 2.912587 5.596339 -78 1 10.274432 1.163632 6.379921 -78 2 10.865305 0.802239 5.741589 -78 3 10.177975 0.282645 6.274297 -79 1 7.461171 11.756940 1.453800 -79 2 7.808716 11.162145 2.143561 -79 3 6.891427 11.082456 1.750571 -80 1 7.822699 1.827951 2.848422 -80 2 7.670503 2.354133 3.602204 -80 3 7.007456 2.351813 2.924895 -81 1 6.964263 11.001730 3.700132 -81 2 7.656683 11.011153 3.109516 -81 3 6.717340 11.271056 2.784900 -82 1 9.110262 0.615504 0.879338 -82 2 9.166534 1.364462 0.313239 -82 3 8.813290 0.586036 0.019089 -83 1 4.149059 11.694037 -0.125724 -83 2 4.963099 11.666630 -0.346847 -83 3 4.619478 10.856551 0.132521 -84 1 5.463094 7.162018 5.351558 -84 2 5.398278 7.979648 5.464915 -84 3 4.543672 7.427642 5.361956 -85 1 1.586382 11.069048 4.541742 -85 2 2.456529 10.982623 4.601543 -85 3 1.927845 11.029414 3.724117 -86 1 12.367266 8.112726 0.950955 -86 2 12.843022 8.029262 0.173279 -86 3 12.416539 7.251783 0.403173 -87 1 12.166993 10.211708 0.367288 -87 2 12.547635 10.049346 1.121648 -87 3 11.682153 9.486849 0.815077 -88 1 4.256176 7.206735 2.514956 -88 2 3.747110 7.731421 1.968082 -88 3 3.366021 6.974425 2.417314 -89 1 9.239857 14.410272 11.355889 -89 2 9.724522 14.045927 11.991777 -89 3 9.039597 13.460940 11.607842 -90 1 8.375935 8.451978 14.474046 -90 2 8.916214 9.005911 14.000274 -90 3 8.265258 8.308440 13.611895 -91 1 1.542881 1.530270 9.954871 -91 2 2.281730 1.981865 10.265237 -91 3 2.361170 1.675132 9.298998 -92 1 7.128409 2.245603 8.577873 -92 2 6.602160 1.902548 9.291214 -92 3 6.538826 1.708410 8.269842 -93 1 8.533366 8.412522 11.587941 -93 2 7.779762 8.842625 11.833986 -93 3 7.664671 8.024408 11.270874 -94 1 8.281777 8.218729 5.008960 -94 2 8.708307 7.571680 5.533595 -94 3 7.907928 7.367954 4.991659 -95 1 12.200574 8.509817 3.379027 -95 2 12.978857 8.657404 3.868864 -95 3 12.235037 8.136030 4.179961 -96 1 6.487086 5.394040 0.781505 -96 2 6.289319 5.459930 1.687267 -96 3 5.591816 5.306341 1.053934 -97 1 8.480611 13.809554 10.920152 -97 2 8.435781 14.736430 10.900495 -97 3 8.071155 14.101630 10.105798 -98 1 4.511279 0.765305 3.733017 -98 2 5.317132 0.985169 3.966744 -98 3 5.220019 0.077591 3.603397 -99 1 12.762419 12.168908 3.132000 -99 2 13.284389 11.637662 2.619583 -99 3 12.210831 11.441726 2.750768 -100 1 11.918927 3.552337 11.154657 -100 2 11.304664 3.756830 11.858449 -100 3 11.023319 3.265134 10.968761 -101 1 8.804764 12.119727 3.836835 -101 2 9.420204 12.683257 4.156131 -101 3 9.445339 12.460160 3.104319 -102 1 5.975783 2.811597 13.033344 -102 2 6.503377 3.277807 13.532562 -102 3 6.662748 2.194441 13.313941 -103 1 11.945496 13.225476 2.116704 -103 2 12.064722 13.000041 2.974555 -103 3 12.287508 12.392742 2.239030 -104 1 10.950452 6.866371 13.377290 -104 2 11.546791 6.483915 13.934885 -104 3 11.253685 5.951894 13.145983 -105 1 7.121058 9.858810 7.812289 -105 2 7.640177 10.196139 8.479876 -105 3 7.970544 10.023918 7.497701 -106 1 2.986410 0.414675 1.849874 -106 2 2.267522 0.636716 1.317045 -106 3 2.529891 -0.240939 1.253598 -107 1 12.162754 8.127688 12.474120 -107 2 12.560486 7.490614 12.974338 -107 3 11.585491 7.554877 12.980886 -108 1 3.980070 13.599885 3.542965 -108 2 4.511471 13.622631 4.279684 -108 3 4.388463 12.763995 3.899321 -109 1 6.812986 10.518661 4.505661 -109 2 7.084503 9.974445 5.097455 -109 3 6.934022 9.531701 4.217727 -110 1 2.869233 0.656583 12.258138 -110 2 3.654941 0.979448 12.334791 -110 3 2.993214 1.401307 12.859349 -111 1 2.913106 5.940696 2.447881 -111 2 3.509624 5.262392 2.469367 -111 3 2.763605 5.296169 3.079957 -112 1 6.292589 4.451073 9.639852 -112 2 7.203210 4.323301 9.468798 -112 3 6.506354 3.583651 9.357230 -113 1 2.415642 12.380407 12.102690 -113 2 2.496809 13.299907 12.268435 -113 3 2.051794 13.023256 11.391746 -114 1 6.230888 9.028870 0.981143 -114 2 5.487345 9.119406 1.520152 -114 3 5.428265 9.111949 0.546151 -115 1 10.412817 7.886940 0.874737 -115 2 10.988798 7.946928 1.458294 -115 3 10.508164 7.144051 1.438290 -116 1 3.977930 2.673762 6.157336 -116 2 3.293247 3.179021 5.869735 -116 3 3.263678 2.169896 5.706286 -117 1 13.045133 6.148026 1.581249 -117 2 12.855015 6.983625 1.840246 -117 3 12.292240 6.516629 1.278532 -118 1 4.689104 2.231798 4.652478 -118 2 4.427802 1.732490 5.483361 -118 3 4.646245 1.219735 4.682784 -119 1 4.950995 1.634892 10.395613 -119 2 5.614457 1.971624 9.830868 -119 3 4.891856 1.409162 9.451024 -120 1 11.934071 3.378486 9.726335 -120 2 12.470847 3.574855 10.439402 -120 3 11.921493 2.776923 10.447240 -121 1 9.714482 3.289359 4.065428 -121 2 10.291500 3.912513 4.217479 -121 3 9.358406 4.196221 4.050095 -122 1 10.782415 13.560309 11.958326 -122 2 10.850480 12.914200 12.530019 -122 3 10.858673 12.730631 11.461992 -123 1 4.231929 0.597519 2.789740 -123 2 4.096047 1.427009 3.065703 -123 3 3.430782 0.933458 2.520200 -124 1 7.672351 6.017098 2.794278 -124 2 8.024221 5.380439 2.277149 -124 3 7.008966 5.312612 2.575066 -125 1 5.002681 5.783558 13.858686 -125 2 5.015324 6.600996 13.434313 -125 3 5.207239 5.818993 12.901586 -126 1 4.480427 13.211276 9.120935 -126 2 3.934173 12.481072 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3000 -columns:molecule,species,position dt:1 cell:13.572088082974531,13.572088082974531,13.572088082974531 rho:1.2 T:2.0 model:GeneralKG potential_energy_per_particle:25.65865599111327 -1 1 7.915745 6.499403 5.439377 -1 2 8.686447 6.405287 5.854500 -1 3 8.433551 5.791239 4.990624 -2 1 8.780359 8.778322 2.589954 -2 2 9.194078 9.447183 2.288510 -2 3 8.977590 8.778497 1.634363 -3 1 7.768901 9.095694 5.173104 -3 2 7.437460 9.446955 5.964625 -3 3 8.245010 8.951932 6.007650 -4 1 3.730574 9.226046 9.811441 -4 2 3.577274 9.811962 9.074493 -4 3 3.615190 8.836927 8.949118 -5 1 4.884079 4.058412 7.454739 -5 2 5.397721 3.328981 7.488639 -5 3 4.455447 3.222419 7.543428 -6 1 1.366438 4.441835 3.172009 -6 2 2.180450 4.088097 3.032380 -6 3 1.312651 3.773414 2.553331 -7 1 6.596564 6.853044 1.517541 -7 2 5.876232 7.248025 1.294417 -7 3 5.823627 6.266377 1.496635 -8 1 6.631419 3.418510 7.867012 -8 2 7.286474 3.151395 8.340830 -8 3 6.371292 2.923731 8.708811 -9 1 5.704986 4.569646 6.007213 -9 2 5.682706 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+2924 2925 +2926 2927 +2926 2928 +2927 2928 +2929 2930 +2929 2931 +2930 2931 +2932 2933 +2932 2934 +2933 2934 +2935 2936 +2935 2937 +2936 2937 +2938 2939 +2938 2940 +2939 2940 +2941 2942 +2941 2943 +2942 2943 +2944 2945 +2944 2946 +2945 2946 +2947 2948 +2947 2949 +2948 2949 +2950 2951 +2950 2952 +2951 2952 +2953 2954 +2953 2955 +2954 2955 +2956 2957 +2956 2958 +2957 2958 +2959 2960 +2959 2961 +2960 2961 +2962 2963 +2962 2964 +2963 2964 +2965 2966 +2965 2967 +2966 2967 +2968 2969 +2968 2970 +2969 2970 +2971 2972 +2971 2973 +2972 2973 +2974 2975 +2974 2976 +2975 2976 +2977 2978 +2977 2979 +2978 2979 +2980 2981 +2980 2982 +2981 2982 +2983 2984 +2983 2985 +2984 2985 +2986 2987 +2986 2988 +2987 2988 +2989 2990 +2989 2991 +2990 2991 +2992 2993 +2992 2994 +2993 2994 +2995 2996 +2995 2997 +2996 2997 +2998 2999 +2998 3000 +2999 3000 From d1ee1e478d0cd7ddc9407a1109019d4626482ac1 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 18:09:53 +0200 Subject: [PATCH 11/12] Trivia --- test/molecule.exyz | 6004 ++++++++++++++++++++++---------------------- test/molecule.xyz | 6002 +++++++++++++++++++++---------------------- 2 files changed, 6003 insertions(+), 6003 deletions(-) diff --git a/test/molecule.exyz b/test/molecule.exyz index 55fba85..ac9ac3a 100644 --- a/test/molecule.exyz +++ b/test/molecule.exyz @@ -1,3005 +1,3005 @@ 3000 -Lattice="13.572088082974528 0.0 0.0 0.0 13.572088082974528 0.0 0.0 0.0 13.572088082974528" Properties=molecule:I:1:species:S:1:pos:R:3 Time=1000 -1 1 7.402800 6.593995 4.758946 -1 2 7.453674 6.259279 5.638506 -1 3 8.264112 6.333186 5.021943 -2 1 8.691511 8.504861 2.388295 -2 2 9.184158 9.190010 2.097009 -2 3 9.128465 8.364484 1.580137 -3 1 7.794544 9.249652 5.031175 -3 2 7.437998 9.519716 5.853838 -3 3 8.343432 9.150274 5.798981 -4 1 3.674504 8.785418 9.371253 -4 2 3.841096 9.710839 8.992438 -4 3 3.691989 8.932544 8.472010 -5 1 4.650255 4.296981 7.612074 -5 2 5.303766 3.704259 7.381093 -5 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8.253537 6.742910 +986 2 13.540951 8.749387 7.295389 +986 3 12.681179 9.058874 6.952684 +987 1 2.825668 9.289480 0.547485 +987 2 2.835528 9.946370 1.122606 +987 3 2.074346 9.297436 1.049124 +988 1 1.614774 4.173353 13.672656 +988 2 1.313887 3.425255 14.205038 +988 3 1.155508 3.568196 13.241894 +989 1 10.401490 1.018457 12.214285 +989 2 10.644818 1.402637 12.955348 +989 3 9.758392 1.011857 12.888520 +990 1 7.204308 12.511523 14.337313 +990 2 8.038897 12.237836 14.209096 +990 3 7.574529 12.892753 13.531359 +991 1 11.192022 1.929865 3.397991 +991 2 10.545552 2.447009 3.743880 +991 3 10.273627 1.544764 3.379545 +992 1 11.751405 7.966486 2.316354 +992 2 11.340094 8.602083 2.785786 +992 3 10.755008 7.881674 2.481123 +993 1 1.589878 12.604826 10.051206 +993 2 0.803296 12.457129 9.711077 +993 3 1.574570 12.196405 9.214640 +994 1 0.650751 0.584014 10.610151 +994 2 1.292263 0.248318 11.165604 +994 3 0.999882 -0.198361 10.302524 +995 1 12.742051 6.304236 0.306959 +995 2 12.577998 5.589557 0.894180 +995 3 12.092640 5.701712 0.041311 +996 1 4.592585 9.583843 11.652193 +996 2 5.436961 9.487683 11.985274 +996 3 4.654959 8.843283 12.145861 +997 1 0.413366 10.515505 9.014631 +997 2 -0.204255 10.048000 9.584420 +997 3 -0.505633 10.871918 8.997625 +998 1 10.203074 4.992526 9.126083 +998 2 10.754649 4.320783 8.869384 +998 3 10.053798 4.294640 9.683304 +999 1 0.532521 5.956141 11.152936 +999 2 0.223154 6.747607 11.152148 +999 3 -0.363284 6.048469 10.872445 +1000 1 11.701250 9.075262 8.838046 +1000 2 12.015362 9.751061 8.378892 +1000 3 11.224905 9.321743 8.063153 3000 Properties=bond:I:2 1 2 @@ -6001,4 +6001,4 @@ Properties=bond:I:2 2996 2997 2998 2999 2998 3000 -2999 3000 +2999 3000 \ No newline at end of file diff --git a/test/molecule.xyz b/test/molecule.xyz index 8ef20db..9b25386 100644 --- a/test/molecule.xyz +++ b/test/molecule.xyz @@ -1,3005 +1,3005 @@ 3000 -step:1000 columns:molecule,species,position dt:1 cell:13.57208808297453,13.57208808297453,13.57208808297453 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9.590714 4.479219 +971 1 10.145942 2.542811 1.114577 +971 2 10.525700 2.836635 1.971450 +971 3 9.619157 2.568940 1.925498 +972 1 1.519059 6.666783 3.056128 +972 2 2.092426 6.035782 2.817824 +972 3 2.358434 6.982713 2.743609 +973 1 4.682231 10.211366 7.759112 +973 2 5.425544 10.596709 8.161398 +973 3 5.580789 9.859344 7.615369 +974 1 3.622319 10.828608 12.139095 +974 2 2.923507 11.281616 12.529285 +974 3 2.811197 10.424007 12.042256 +975 1 2.520204 6.714476 13.160813 +975 2 1.727706 6.495752 13.632052 +975 3 1.789500 6.532131 12.670068 +976 1 3.411278 9.224636 6.459820 +976 2 2.713188 9.794621 6.558886 +976 3 2.638808 9.010009 5.920511 +977 1 3.718960 2.419219 3.002777 +977 2 3.495599 2.837235 2.224732 +977 3 3.618856 1.889121 2.240333 +978 1 7.657345 5.494951 4.352872 +978 2 6.868849 5.230702 4.620452 +978 3 7.475729 4.610693 4.105686 +979 1 3.223712 10.849580 10.136338 +979 2 3.947792 11.317161 9.834270 +979 3 3.891577 10.324915 9.860404 +980 1 7.553794 11.203016 4.278652 +980 2 7.812486 11.963948 3.862558 +980 3 6.987199 11.925934 4.399019 +981 1 11.088331 7.331497 5.728365 +981 2 10.764528 8.108497 6.061677 +981 3 10.283627 7.134524 6.176428 +982 1 5.102562 7.242293 11.132802 +982 2 5.867910 7.677202 11.235154 +982 3 5.772078 6.715749 11.512910 +983 1 3.274547 9.531165 7.305447 +983 2 3.805563 9.603342 8.039269 +983 3 3.409297 8.802822 7.921729 +984 1 10.525666 6.629033 5.318088 +984 2 11.404156 6.554955 5.262254 +984 3 10.653453 5.994419 4.683781 +985 1 7.176713 7.006587 4.533148 +985 2 6.963745 7.850385 4.883679 +985 3 6.610760 7.544699 4.011635 +986 1 13.081242 8.253537 6.742910 +986 2 13.540951 8.749387 7.295389 +986 3 12.681179 9.058874 6.952684 +987 1 2.825668 9.289480 0.547485 +987 2 2.835528 9.946370 1.122606 +987 3 2.074346 9.297436 1.049124 +988 1 1.614774 4.173353 13.672656 +988 2 1.313887 3.425255 14.205038 +988 3 1.155508 3.568196 13.241894 +989 1 10.401490 1.018457 12.214285 +989 2 10.644818 1.402637 12.955348 +989 3 9.758392 1.011857 12.888520 +990 1 7.204308 12.511523 14.337313 +990 2 8.038897 12.237836 14.209096 +990 3 7.574529 12.892753 13.531359 +991 1 11.192022 1.929865 3.397991 +991 2 10.545552 2.447009 3.743880 +991 3 10.273627 1.544764 3.379545 +992 1 11.751405 7.966486 2.316354 +992 2 11.340094 8.602083 2.785786 +992 3 10.755008 7.881674 2.481123 +993 1 1.589878 12.604826 10.051206 +993 2 0.803296 12.457129 9.711077 +993 3 1.574570 12.196405 9.214640 +994 1 0.650751 0.584014 10.610151 +994 2 1.292263 0.248318 11.165604 +994 3 0.999882 -0.198361 10.302524 +995 1 12.742051 6.304236 0.306959 +995 2 12.577998 5.589557 0.894180 +995 3 12.092640 5.701712 0.041311 +996 1 4.592585 9.583843 11.652193 +996 2 5.436961 9.487683 11.985274 +996 3 4.654959 8.843283 12.145861 +997 1 0.413366 10.515505 9.014631 +997 2 -0.204255 10.048000 9.584420 +997 3 -0.505633 10.871918 8.997625 +998 1 10.203074 4.992526 9.126083 +998 2 10.754649 4.320783 8.869384 +998 3 10.053798 4.294640 9.683304 +999 1 0.532521 5.956141 11.152936 +999 2 0.223154 6.747607 11.152148 +999 3 -0.363284 6.048469 10.872445 +1000 1 11.701250 9.075262 8.838046 +1000 2 12.015362 9.751061 8.378892 +1000 3 11.224905 9.321743 8.063153 3000 columns:bond 1 2 From acd406ee7933e7cdba2839f6a96c7749f100d8c7 Mon Sep 17 00:00:00 2001 From: Romain Simon <93144534+romainljsimon@users.noreply.github.com> Date: Wed, 7 May 2025 18:10:10 +0200 Subject: [PATCH 12/12] Change LAMMPS to EXYZ() --- test/runtests.jl | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/test/runtests.jl b/test/runtests.jl index c39c1c4..deb94b6 100644 --- a/test/runtests.jl +++ b/test/runtests.jl @@ -143,7 +143,7 @@ end (algorithm=Metropolis, pool=pool, seed=seed, parallel=false, sweepstep=system_el.N), (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes), (algorithm=StoreTrajectories, scheduler=sampletimes, fmt=EXYZ()), - (algorithm=StoreLastFrames, scheduler=[steps], fmt=LAMMPS()), + (algorithm=StoreLastFrames, scheduler=[steps], fmt=EXYZ()), (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)), ) ## Empty List simulation