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Commits on Aug 16, 2023

• Merge pull request #4 from Justin-J-Miller/fix-0-pockets-handling

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  lgsmith

  authored
  0dca2f6

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Commits on Aug 4, 2023

• Add 0 pockets check to work w/ enspara update

  Justin-J-Miller

  committed
  dc28136

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Commits on May 20, 2021

• Merge pull request #1 from Mickdub/fast-tutorial

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  gbowman

  authored
  b52c117

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Commits on May 19, 2021

• Added an ipython notebook containing a fast tutorial

  Mickdub

  committed
  0464c0d

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Commits on Nov 2, 2020

• Create LICENSE

  gbowman

  authored
  8a460a7

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Commits on Aug 5, 2020

• Merge branch 'lsf_submission' into restart_sims

  

  Maxwell I. Zimmerman

  committed
  5ef2fb0

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Commits on Aug 4, 2020

• lsf submission wrapper added

  

  Maxwell I. Zimmerman

  committed
  da73b62

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Commits on Jun 26, 2020

• Merge branch 'master' into restart_sims

  

  Maxwell I. Zimmerman

  committed
  34fa76c

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• changes to sampling and save states

  

  Maxwell I. Zimmerman

  committed
  58aa9d6

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Commits on Jun 9, 2020

• minor bug fix in pocket analysis

  mizimmer90

  committed
  a3b7f6a

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Commits on Apr 19, 2020

• save_states delete trjs after save

  

  Maxwell I. Zimmerman

  committed
  3831019

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Commits on Apr 3, 2020

• merged master

  

  Maxwell I. Zimmerman

  committed
  c287add

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• memory efficient clustering that only loads atom indices

  

  Max Zimmer

  authored and

  Max Zimmer

  committed
  f707205

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Commits on Mar 31, 2020

• fix to pockets

  mizimmer90

  committed
  59101a9

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Commits on Mar 28, 2020

• updated gromax to set env variables before running

  

  Max Zimmer

  authored and

  Max Zimmer

  committed
  709717a

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Commits on Mar 19, 2020

• small update to pockets

  mizimmer90

  committed
  5fb2adc

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Commits on Feb 24, 2020

• updated pocket analysis to take an object that determines pocket rankings

  mizimmer90

  committed
  668befc

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Commits on Jan 28, 2020

• updated distances.py to support center of masses

  mizimmer90

  committed
  171e212

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Commits on Jan 14, 2020

• minor fix to distance atom_pairs input processing

  mizimmer90

  committed
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Commits on Jan 8, 2020

• sphinx docstrings added

  mizimmer90

  committed
  603deeb

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• documentation updated

  mizimmer90

  committed
  adda3bb

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• typo in exceptions fixed

  mizimmer90

  committed
  8997006

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Commits on Dec 7, 2019

• submission wrapper exceptions updated

  mizimmer90

  committed
  a680892

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• exceptions updated for rankings.py

  mizimmer90

  committed
  ad731c0

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• updated raise errors for core.py

  mizimmer90

  committed
  5ac1f86

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• some changes

  mizimmer90

  committed
  e14beb4

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Commits on Aug 20, 2019

• upside added back in

  mizimmer90

  committed
  859ba28

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• Merge branch 'sleep_clustering2'

  mizimmer90

  committed
  628bb74

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• sleep 65 s after moving trajectories to help nfs

  mizimmer90

  committed
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Commits on Jul 8, 2019

• load_as_concatenated added to clustering

  

  Maxwell I. Zimmerman

  committed
  03131e5

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Commits on Jun 30, 2019

• gromax checks for tpr file and restarts when bumped

  

  Maxwell I. Zimmerman

  committed
  c1a6f0f

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• remove upside and update slurm wrapper

  

  Maxwell I. Zimmerman

  committed
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Commits on Jun 18, 2019

• os_wrapper updated to work as analysis wrapper. beta-version

  mizimmer90

  committed
  4c70089

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Commits on May 25, 2019

• update pocket default probe radius to match that of water

  mizimmer90

  committed
  577b780

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• new pockets code added

  mizimmer90

  committed
  3560127

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