Comments (2)
Go ahead. I would suggest implementing an intelligent algorithm to ascertain the percolating pathway and the min distance. In fact, it does not even have to be a min distance applied to all sites. Some sites are indeed further away than others. I would actually suggest considering the first NN, followed by next NN, etc., whatever that distance may be. The distance_matrix in the structure object can help.
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Pull request merged.
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Related Issues (20)
- NEB vacancy supercell generation returns incorrect structure HOT 1
- Finite rounding in endpoint structure creation HOT 1
- How to obtain the .npy file or .json file HOT 1
- how to obtain the .npy and .json file HOT 1
- Error with get_arrhenius_plot HOT 1
- Possible bug in RadialDistributionFunction HOT 3
- ProbabilityDensityAnalysis results in strange chargcar HOT 6
- vasprun.xml generated with ML-MD can't be read HOT 1
- Issue with MSD HOT 5
- DiffusionAnalyzer will fail if there is no framework ions HOT 1
- setting n_jobs != 1 raises ValueError: not enough values to unpack (expected 3, got 2)
- [Bug]: pretty_plot() gives error due to the breaking change of pymatgen HOT 4
- [Bug]: Website Access Issue: Materials Virtual Lab pymatgen-diffusion Guide HOT 1
- [Bug]: analyzer.get_msd_plot failed HOT 2
- [Bug]: get_arrhenius_plot() failed HOT 3
- [Bug]: get_arrhenius_plot() fails in pymatgen-analysis-diffusion/pymatgen/analysis/diffusion /analyzer.py
- [Bug]: ValueError: zero-size array to reduction operation maximum which has no identity
- [Bug]: msd, arrhenius and van hove plotting functions are not working! HOT 3
- [Bug]: msd, arrhenius and van hove plotting functions are not working again after v2024.6.24 release! HOT 1
- [Bug]: v2024.6.25 pypi installation doesn't install analyzer.py and init HOT 1
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