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pyiron / structuretoolkit

build, analyse and visualise atomistic structures for materials science
BSD 3-Clause "New" or "Revised" License
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Bump pyxtal from 1.0.2 to 1.0.3 #252

Closed dependabot[bot] closed 2 months ago

dependabot[bot] commented 2 months ago

Bumps pyxtal from 1.0.2 to 1.0.3.

Release notes

Sourced from pyxtal's releases.

PyXtal-v1.0.3

  • Enable MPI for both lego.builder and optimize module #272
  • optimize the memory usages in symmetry module
  • added a from_prototype function #221
Commits
  • 5ffc6bf prep for v1.0.3
  • 7ca5fec add optimize_reps to reduce the memory storage
  • ab69c53 add the print out of memory
  • b2acbc6 optimize the memory in builder/optimize/symmetry
  • dec54c7 unify optimize module
  • d6ea184 MPI should be ready
  • 2167d89 fix #271 by adding subprocess control and output logger for mpi debug
  • d83e770 fix a tiny bug
  • 997341b fix the bug in generating tabular reps
  • e8f7a8d enable mpi in lego.builder
  • Additional commits viewable in compare view


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