Update Tests with new MonteCarlo version

Author: romainljsimon

test/gerhard_energy_distribution.jl

@@ -43,7 +43,6 @@ steps = 1000
 burn = 0
 block = [0, 10]
 sampletimes = build_schedule(steps, burn, block)
-schedulers = [build_schedule(steps, 0, 1), sampletimes, sampletimes, [0, steps], build_schedule(steps, burn, steps ÷ 10)]
 callbacks = (callback_energy, callback_acceptance)
 
 # NO SWAPS
@@ -53,33 +52,27 @@ displacement_parameters = ComponentArray(σ=0.05)
 pools = [(
     Move(Displacement(0, zero(box)), displacement_policy, displacement_parameters, 1 - pswap),
 ) for _ in 1:M]
+
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
+
 ## Empty List
 chains = deepcopy(chains_bkp)
 path = "data/test/particles/KA2D_distribution/N$N/T$temperature/pswap$pswap/M$M"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
 ## Linked List
 chains = deepcopy(chains_ll_bkp)
 path = "data/test/particles/KA2D_distribution_LL/N$N/T$temperature/pswap$pswap/M$M"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
-
 # SWAPS
 pswap = 0.2
 displacement_policy = SimpleGaussian()
@@ -91,30 +84,23 @@ pools = [(
     Move(DiscreteSwap(0, 0, (1, 3), (NA, NC)), swap_policy, swap_parameters, pswap / 2),
     Move(DiscreteSwap(0, 0, (2, 3), (NB, NC)), swap_policy, swap_parameters, pswap / 2),
 ) for _ in 1:M]
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
 ## Empty List
 chains = deepcopy(chains_bkp)
 path = "data/test/particles/KA2D_distribution/N$N/T$temperature/pswap$pswap/M$M"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
 ## Linked List
 chains = deepcopy(chains_ll_bkp)
 path = "data/test/particles/KA2D_distribution_LL/N$N/T$temperature/pswap$pswap/M$M"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
 
@@ -131,29 +117,21 @@ pools = [(
     Move(DiscreteSwap(0, 0, (1, 3), (NA, NC)), swap_AC_policy, swap_AC_parameters, pswap / 2),
     Move(DiscreteSwap(0, 0, (2, 3), (NB, NC)), swap_BC_policy, swap_BC_parameters, pswap / 2),
 ) for _ in 1:M]
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
 ## Empty List
 chains = deepcopy(chains_bkp)
 path = "data/test/particles/KA2D_distribution/N$N/T$temperature/ebswap$pswap/M$M"
-
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
 ## Linked List
 chains = deepcopy(chains_ll_bkp)
 path = "data/test/particles/KA2D_distribution_LL/N$N/T$temperature/ebswap$pswap/M$M"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
-run!(simulation)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
+run!(simulation)

test/molecules_test.jl

@@ -66,13 +66,12 @@ schedulers = [build_schedule(steps, 0, 1), sampletimes, sampletimes, [0, steps],
 callbacks = (callback_energy, callback_acceptance)
 
 path = "data/test/particles/Molecules/T$temperature/N$N/M$M/seed$seed"
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-## Run the simulation :)
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)

test/runtests.jl

@@ -38,7 +38,6 @@ using DelimitedFiles
     burn = 0
     block = [0, 1, 2, 4, 8]
     sampletimes = build_schedule(steps, burn, block)
-    schedulers = [build_schedule(steps, 0, 1), sampletimes, sampletimes, [0, steps], build_schedule(steps, burn, steps ÷ 10)]
     callbacks = (callback_energy, callback_acceptance)
 
     # NO SWAPS
@@ -48,32 +47,23 @@ using DelimitedFiles
     pools = [(
         Move(Displacement(0, zero(box)), displacement_policy, displacement_parameters, 1 - pswap),
     ) for _ in 1:M]
-    
-
+    algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+    )
     ## Empty List simulation
     chains_el = [deepcopy(system_el)]
     path_el = "data/noswap/empty_list/"
-    algorithms = (
-        Metropolis(chains_el, pools; sweepstep=N, seed=seed, parallel=false),
-        StoreCallbacks(callbacks, path_el),
-        StoreTrajectories(chains_el, path_el),
-        StoreLastFrames(chains_el, path_el),
-        PrintTimeSteps(),
-        )
-    simulation = Simulation(chains_el, algorithms, steps; schedulers=schedulers, path=path_el, verbose=true)
+    simulation = Simulation(chains_el, algorithm_list, steps; path=path_el, verbose=true)
     run!(simulation)
 
     ## Linked List simulation
     chains_ll = [deepcopy(system_ll)]
     path_ll = "data/noswap/linked_list/"
-    algorithms = (
-        Metropolis(chains_ll, pools; sweepstep=N, seed=seed, parallel=false),
-        StoreCallbacks(callbacks, path_ll),
-        StoreTrajectories(chains_ll, path_ll),
-        StoreLastFrames(chains_ll, path_ll),
-        PrintTimeSteps(),
-        )
-    simulation = Simulation(chains_ll, algorithms, steps; schedulers=schedulers, path=path_ll, verbose=true)
+    simulation = Simulation(chains_ll, algorithm_list, steps; path=path_ll, verbose=true)
     run!(simulation)
 
     ## Read energy data and compare
@@ -94,31 +84,23 @@ using DelimitedFiles
     Move(DiscreteSwap(0, 0, (1, 3), (NA, NC)), swap_policy, swap_parameters, pswap / 2),
     Move(DiscreteSwap(0, 0, (2, 3), (NB, NC)), swap_policy, swap_parameters, pswap / 2),
     ) for _ in 1:M]
-
+    algorithm_list = (
+        (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+        (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+        (algorithm=StoreTrajectories, scheduler=sampletimes),
+        (algorithm=StoreLastFrames, scheduler=[steps]),
+        (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+        )
     ## Empty List simulation
     chains_el = [deepcopy(system_el)]
     path_el = "data/swap/empty_list/"
-    algorithms = (
-        Metropolis(chains_el, pools; sweepstep=N, seed=seed, parallel=false),
-        StoreCallbacks(callbacks, path_el),
-        StoreTrajectories(chains_el, path_el),
-        StoreLastFrames(chains_el, path_el),
-        PrintTimeSteps(),
-        )
-    simulation = Simulation(chains_el, algorithms, steps; schedulers=schedulers, path=path_el, verbose=true)
+    simulation = Simulation(chains_el, algorithm_list, steps; path=path_el, verbose=true)
     run!(simulation)
 
     ## Linked List simulation
     chains_ll = [deepcopy(system_ll)]
     path_ll = "data/swap/linked_list/"
-    algorithms = (
-        Metropolis(chains_ll, pools; sweepstep=N, seed=seed, parallel=false),
-        StoreCallbacks(callbacks, path_ll),
-        StoreTrajectories(chains_ll, path_ll),
-        StoreLastFrames(chains_ll, path_ll),
-        PrintTimeSteps(),
-        )
-    simulation = Simulation(chains_ll, algorithms, steps; schedulers=schedulers, path=path_ll, verbose=true)
+    simulation = Simulation(chains_ll, algorithm_list, steps; path=path_ll, verbose=true)
     run!(simulation)
 
     ## Read energy data and compare

test/simple_test.jl

@@ -57,17 +57,16 @@ pools = [(
 chains = deepcopy(chains_bkp)
 path = "data/test/particles/KA2D_distribution/N$N/T$temperature/pswap$pswap/M$M"
 sampletimes = build_schedule(steps, burn, block)
-schedulers = [build_schedule(steps, 0, 1), sampletimes, sampletimes, [0, steps], build_schedule(steps, burn, steps ÷ 10)]
 callbacks = (callback_energy, callback_acceptance)
 
-algorithms = (
-    Metropolis(chains, pools; sweepstep=N, seed=seed, parallel=false),
-    StoreCallbacks(callbacks, path),
-    StoreTrajectories(chains, path),
-    StoreLastFrames(chains, path),
-    PrintTimeSteps(),
-    )
-simulation = Simulation(chains, algorithms, steps; schedulers=schedulers, path=path, verbose=true)
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
 run!(simulation)
 
 #displacement_action = Displacement(0, zero(box))

test/ss142d.jl

@@ -17,7 +17,7 @@ density = 0.5
 box = @SVector fill(typeof(temperature)((N / density)^(1 / d)), d)
 position = [[box .* @SVector rand(rng, d) for i in 1:N] for m in 1:M]
 species = [shuffle!(rng, vcat(ones(Int, NA), 2ones(Int, NB))) for _ in 1:M]
-model = ParticlesMC.BHHP()
+model = BHHP()
 chains = [System(position[m], species[m], density, temperature, model) for m in 1:M]
 displacement_policy = SimpleGaussian()
 displacement_parameters = ComponentArray(σ=0.065)
@@ -30,9 +30,16 @@ steps = 10^6
 # block = [0, 1, 2, 4, 8, 16, 32, 64, 128]
 burn = 10^3
 block = [0, burn]
-sampletimes = scheduler(steps, burn, block)
-path = "data/test/particles/SS142D/T$temperature/N$N/M$M/steps$steps/seed$seed"
-simulation = Simulation(chains, pools, steps; sweepstep=N, sampletimes=sampletimes, seed=seed, store_trajectory=true, parallel=true, verbose=true, path=path)
 callbacks = (callback_energy, callback_acceptance)
-## Run the simulation
-run!(simulation, callbacks...)
+
+path = "data/test/particles/SS142D/T$temperature/N$N/M$M/steps$steps/seed$seed"
+sampletimes = build_schedule(steps, burn, block)
+algorithm_list = (
+    (algorithm=Metropolis, pools=pools, seed=seed, parallel=false, sweepstep=N),
+    (algorithm=StoreCallbacks, callbacks=(callback_energy, callback_acceptance), scheduler=sampletimes),
+    (algorithm=StoreTrajectories, scheduler=sampletimes),
+    (algorithm=StoreLastFrames, scheduler=[steps]),
+    (algorithm=PrintTimeSteps, scheduler=build_schedule(steps, burn, steps ÷ 10)),
+)
+simulation = Simulation(chains, algorithm_list, steps; path=path, verbose=true)
+run!(simulation)