molssi-seamm/thermal_conductivity: Analyze MD run before the step; one isotropic κ with labelled errors

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: Paul W. Saxe, seamm
DOI: 10.5281/zenodo.18827969
Cited by: 0

Abstract

A run, or block of a run, shorter than about 10 ps stopped the analysis with an IndexError. Each must now be at least 10 ps long, and the step says so.

Fields of Study & Subjects

Thermal properties of materials Scientific Computing and Data Management Machine Learning in Materials Science

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
1 March 2026
Language
EN