Published November 12, 2025
| Version 2025.11.12
Software
Open
molssi-seamm/read_structure_step: Added support for ASE style .extxyz files.
Description
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
Files
molssi-seamm/read_structure_step-2025.11.12.zip
Files
(1.0 MB)
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md5:c634fbfc626f6364863aca1f531f71d5
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Additional details
Related works
- Is supplement to
- Software: https://github.com/molssi-seamm/read_structure_step/tree/2025.11.12 (URL)
Software
- Repository URL
- https://github.com/molssi-seamm/read_structure_step