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Home / v0.22.2
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README.md 2025-06-27 1.1 kB
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v0.22.2 source code.tar.gz 2025-06-27 47.1 MB
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v0.22.2 source code.zip 2025-06-27 47.2 MB
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New features

  • write_structure is added to allow a system to be written to a file.
  • TrajectoryWriter now writes out better PDB files. StructureWriter is now an alias for TrajectoryWriter with the PDB format and will be removed in a future breaking release. It is recommended to replace instances of StructureWriter with TrajectoryWriter.
  • The excluded_res and write_boundary keyword arguments can now be given to TrajectoryWriter. The atom_inds keyword argument can now be given to StructureWriter.
  • AtomDatacan now store chain_id and hetero_atom, allowing better file writing.
  • The Urey-Bradley potential is added as UreyBradley.
  • The mixing functions waldman_hagler_σ_mixing, waldman_hagler_ϵ_mixing and fender_halsey_ϵ_mixing are added.
  • Additional keyword arguments can now be provided to the System constructor taking in an AtomsBase system.

Bug fixes

  • A bug when initialising forces in LangevinSplitting is fixed.
  • A bug when converting from an AtomsBase system without velocities is fixed.
  • A bug when setting up a system with infinite boundaries from a file is fixed.
Source: README.md, updated 2025-06-27