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Software . 2025
License: http://opensource.org/licenses/BSD-3-Clause
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Software . 2025
License: http://opensource.org/licenses/BSD-3-Clause
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Software . 2025
License: https://opensource.org/licenses/BSD-3-Clause
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Software . 2025
License: https://opensource.org/licenses/BSD-3-Clause
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molssi-seamm/read_structure_step: Added support for ASE style .extxyz files.

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 12 Nov 2025Publisher:Zenodo
Authors: Paul Saxe; seamm; Eliseo Marin-Rimoldi;
Code repository: https://github.com/molssi-seamm/read_structure_step/tree/2025.11.12

doi: 10.5281/zenodo.17593538 , 10.5281/zenodo.17593772

molssi-seamm/read_structure_step: Added support for ASE style .extxyz files.

Abstract

This PR adds support for ASE (Atomic Simulation Environment) style extended XYZ files (.extxyz) with appropriate unit handling (eV, Å, and time = Å*amu^0.5/eV^0.5). The changes also introduce file appending capabilities and support for reading compressed (bz2) SDF files. Key changes: Added complete .extxyz format reader and writer with ASE compatibility Added append mode option for file writers where applicable Added extra_attributes parameter for .extxyz files to include custom metadata Updated multiple file format handlers to support the new append functionality

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average