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fixed the chains usage in ParticlesMC #77

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Merged
V-Francois merged 2 commits into from
May 22, 2026
Merged

fixed the chains usage in ParticlesMC #77

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26a1249
fixed the chains usage in ParticlesMC
May 22, 2026
a2c105f
applied formatting suggestion from François
May 22, 2026
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11 changes: 8 additions & 3 deletions src/ParticlesMC.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -149,9 +149,10 @@ ParticlesMC implemented in Comonicon.
if model === nothing
model = params["model"]
end # optional field
if !isfile(config)
if !isfile(config) && !isdir(config)
error("Configuration file '$config' does not exist in the current path.")
end
filename = isdir(config) ? filename = system["filename"] : "" # if the config is a directory then one need to specify the root of the filenames in toml (include that in README?)
list_type = get(system, "list_type", "LinkedList") # optional field
list_parameters = get(system, "list_parameters", nothing) # optional field
bonds = get(system, "bonds", nothing)
Expand All @@ -176,15 +177,19 @@ ParticlesMC implemented in Comonicon.
"list_type" => list_type,
"list_parameters" => list_parameters,
"bonds" => bonds,
))
),
filename=filename,
)
else
chains = load_chains(config, args=Dict(
"temperature" => temperature,
"density" => density,
"model" => model,
"list_type" => list_type,
"list_parameters" => list_parameters,
))
),
filename=filename,
)
end
algorithm_list = []
# Setup moves
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