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SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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Error When Trying to Write Adsorbate Snapshots #161

Closed ngantzler closed 3 years ago

ngantzler commented 3 years ago

When setting write_adsorbate_snapshots=true to μVT_sim you get the following error:

ERROR: LoadError: MethodError: no method matching write_xyz(::Box, ::Array{Molecule{Frac},1}, ::IOStream) Stacktrace: [1] μVT_sim(::Crystal, ::Molecule{Cart}, ::Float64, ::Float64, ::LJForceField; molecules::Array{Molecule{Cart},1}, n_burn_cycles::Int64, n_sample_cycles::Int64, sample_frequency::Int64, verbose::Bool, ewald_precision::Float64, eos::Symbol, autosave::Bool, show_progress_bar::Bool, write_adsorbate_snapshots::Bool, snapshot_frequency::Int64, calculate_density_grid::Bool, density_grid_dx::Float64, density_grid_species::Nothing, density_grid_sim_box::Bool, results_filename_comment::String) at /home/ng/.julia/dev/PorousMaterials/src/gcmc.jl:542 [2] top-level scope at /home/ng/M-SDB/take_adsorption_snapshots.jl:14 [3] include(::Function, ::Module, ::String) at ./Base.jl:380 [4] include(::Module, ::String) at ./Base.jl:368 [5] exec_options(::Base.JLOptions) at ./client.jl:296 [6] _start() at ./client.jl:506

I believe this is caused by a typo here: https://github.com/SimonEnsemble/PorousMaterials.jl/blob/14ad7c14af217ca8acf7dbd9d4a7a1cc8fca7d43/src/gcmc.jl#L200

should be xyz_snapshots_filename?