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Published November 12, 2025 | Version 2025.11.12
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molssi-seamm/read_structure_step: Added support for ASE style .extxyz files.

  • 1. @MolSSI
  • 2. University of Notre Dame

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)

Additional details

Related works