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Commits on Dec 12, 2023

• Add dockerfile for testing DMFF openmm plugin

  dingzhaohan

  committed
  e13c309

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• use tag name only

  dingzhaohan

  committed
  9deeb36

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• use tag info and git hash as version number

  dingzhaohan

  committed
  4b87aca

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Commits on Nov 9, 2023

• Merge branch 'devel'

  WangXinyan940

  committed
  2978f17

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• Update requirements.txt

  WangXinyan940

  committed
  035a33a

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• Merge 1.0.0-development branch to devel branch. (#129)

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  18 peopleauthored
  cfeffeb

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Commits on Oct 20, 2023

• Fix no axis type bug (#120)

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  plumbum082

  authored
  e0877ee

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Commits on Oct 15, 2023

• Add openmm-dmff plugin to the backend of DMFF project

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  dingye18

  authored
  22f0922

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Commits on Oct 2, 2023

• Change ADMP frontend unit to nm (#117)

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  KuangYu

  authored
  f679da6

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Commits on Aug 26, 2023

• Fix the Zonly filter bug (#111)

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  KuangYu

  authored
  1b08055

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Commits on Aug 24, 2023

• Add script for DMFF model saving. (#109)

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  dingye18

  authored
  9b01bfe

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Commits on Aug 10, 2023

• Fix the OpenMMSampleState running platform (#108)

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  KuangYu

  authored
  c8aa1f1

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Commits on Aug 4, 2023

• perf(pme): Improve bspline efficiency (#107)

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  ysyecust

  authored
  bc8bbd2

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Commits on Jul 28, 2023

• init c and cpp wrapper for tensorflow (#106)

  Roy-Kid

  authored
  ee713b2

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Commits on Jun 18, 2023

• Hotfix: update a typo in example

  WangXinyan940

  committed
  39cd769

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Commits on Jun 3, 2023

• Fix admp PME recip bug (#104)

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  KuangYu

  authored
  f824d75

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Commits on May 31, 2023

• Hot fix on ADMP monopole calculations (#102)

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  KuangYu

  authored
  c48736b

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Commits on May 13, 2023

• Improve MBAR OpenmmSampleState API (#101)

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  KuangYu

  authored
  fd3b2e6

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Commits on Apr 20, 2023

• Update DMC files (#99)

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  KuangYu

  authored
  8a3f1fa

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• avoid nan when calculate the potential gradient of box vector (#92)

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  8 peopleauthored
  d808083

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Commits on Apr 16, 2023

• Hotfix: do not parse vsite if not exist (#97)

  Ericwang6

  authored
  7abeba6

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• Improve DMC example (#96)

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  KuangYu

  authored
  e1f4b20

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Commits on Apr 13, 2023

• DMC example and modifications in sGNN (#94)

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  KuangYu

  authored
  8db7297

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Commits on Mar 16, 2023

• Fix UT (#93)

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  Ericwang6

  authored
  d9a3434

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Commits on Feb 14, 2023

• Small update in issue template (#84)

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  dingye18

  authored
  6a7ec8b

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• Add issue templates for feature request and bug-report (#83)

  

  Ye Ding

  authored
  80b2add

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Commits on Feb 7, 2023

• Update example to support the latest API

  WangXinyan940

  committed
  f23f683

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Commits on Jan 5, 2023

• add minus sign to all "charge penetration" terms (#79)

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  8 peopleauthored
  f8d8a5f

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Commits on Dec 29, 2022

• Bugs fix in BCC matching (#81)

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  Ericwang6

  authored
  cbc7ad9

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• Fix some problems in dmff.__init__ (#80)

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  KuangYu

  authored
  2746a08

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Commits on Dec 9, 2022

• Fixed small issues in classical demo (#77)

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  jaketanderson

  authored
  478e654

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Commits on Dec 3, 2022

• Fix mbar example (#76)

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  7 peopleauthored
  2690192

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• Merge branch 'master' into devel

  WangXinyan940

  authored
  7e83028

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• Fix benzen demo (#75)

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  AnguseZhang

  authored
  b8f2235

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• Add requirement of mdtraj, optax and pymbar to the doc

  WangXinyan940

  committed
  133b41c

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