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i-pi job update#647

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raynol-dsouza wants to merge 13 commits intomainpyiron/pyiron_contrib:mainfrom pimdpyiron/pyiron_contrib:pimdCopy head branch name to clipboard

+238-201

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Commits on Jan 20, 2023

• fix random and collect cells bugs

  raynol-dsouza

  committed
  938867d

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• Merge branch 'main' into pimd

  raynol-dsouza

  committed
  b2f526e

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Commits on Apr 26, 2023

• Merge branch 'main' into pimd

  raynol-dsouza

  committed
  d0ffb8f

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Commits on Apr 28, 2023

• collect only centroid positions and forces

  raynol-dsouza

  committed
  8a71886

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• default rdf thermalize should be 0

  raynol-dsouza

  committed
  25e5329

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Commits on May 1, 2023

• Merge branch 'main' into pimd

  liamhuber

  committed
  5153eed

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Commits on May 8, 2023

• Update pyiron_contrib/atomistics/ipi/ipi_core.py

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  raynol-dsouza

  and

  liamhuber

  authored
  eb33424

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• make readability changes

  raynol-dsouza

  committed
  511bfe3

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• remove start=stop

  raynol-dsouza

  committed
  5022cd9

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Commits on May 9, 2023

• increase the time lammps remains open

  raynol-dsouza

  committed
  24749b8

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Commits on May 22, 2023

• make provision to constrain a list of atoms

  

  Raynol Dsouza

  committed
  81abaf5

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Commits on May 23, 2023

• update

  

  Raynol Dsouza

  committed
  7b56033

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Commits on Aug 22, 2023

• update ipi jobs

  

  Raynol Dsouza

  committed
  4c448d5

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