SimonEnsemble / PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials
GNU General Public License v3.0
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muVT_sim docs out of date #233

Closed SimonEnsemble closed 6 days ago

SimonEnsemble commented 1 year ago

kwargs for the muVT_sim out of date

https://github.com/SimonEnsemble/PorousMaterials.jl/blob/master/src/gcmc.jl#L181-L182

does not match the docs https://simonensemble.github.io/PorousMaterials.jl/dev/gcmc/ n_sample_cycles.

also, if we want to run with one cycle, this is impossible to do with current setup. think this can be done via n_cycles_per_volume being a Float. and making min of 1.

SimonEnsemble commented 1 year ago

IOError: mkdir("/Users/cokes/.julia/pluto_notebooks/data/simulations"; mode=0o777): no such file or directory (ENOENT)```

create directory for snapshots file if it doesn't exist
eahenle commented 6 days ago

resolved in v0.5