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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
49 stars 11 forks source link

No support for NPT simulations #39

Closed arm61 closed 1 month ago

arm61 commented 8 months ago

Currently, kinisi only supports NVT simulations (because in the parser just the first lattice parameters are used). It should be a pretty straightforward fix.

bjmorgan commented 8 months ago

Is this also still true for pymatgen? 🤔

arm61 commented 8 months ago

Not according to this docstring https://github.com/materialsvirtuallab/pymatgen-analysis-diffusion/blob/e376e2dd1c0a5e8fc3e6fcd37555aee679b2c85a/pymatgen/analysis/diffusion/analyzer.py#L199

arm61 commented 8 months ago

It was noted by @jd15489 that this isn't as simple as it seems to be. https://pubs.acs.org/doi/10.1021/acs.jctc.3c00308#:~:text=In%20constant%2Dpressure%20(NPT),the%20box%20thereby%20get%20rescaled.