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@esoteric-ephemera esoteric-ephemera commented Aug 15, 2025

  • Changes to accommodate ase==3.26.0:
    • Select which constraints are written to extended xyz, see ASE change here
    • Close #1263 by adding MTKNPT support, and making it the NPT default. Throw a warning when the older NPT class is used
  • Close #1272 by improving documentation around run_vasp_kwargs in the docs and in BaseVaspMaker
  • Close #1271 by disabling FileClient warnings by default - can be re-enabled by passing a verbose kwarg
  • Close #1045 by adding fallbacks to MPMorph automatic volume determination when only unary data is present for a composition
  • Remove deprecated forcefield makers, which were slated for removal on 1 Jan, 2025

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The emmet-core issue will be fixed when this PR is merged

@esoteric-ephemera esoteric-ephemera changed the title Bump ASE to 3.26.0 and add MTKNPT support Housekeeping Aug 22, 2025
@esoteric-ephemera esoteric-ephemera merged commit 85a1dda into materialsproject:main Aug 22, 2025
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@esoteric-ephemera esoteric-ephemera deleted the ase326 branch August 22, 2025 20:38
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