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Commits on Jun 24, 2025

• Merge pull request #5 from Hekstra-Lab/revert-4-toml

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  dennisbrookner

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  529a075

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• Revert "Switch from setup.py to pyproject.toml and update installation instructions"

  dennisbrookner

  authored
  96b6d22

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• Merge pull request #4 from dennisbrookner/toml

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  dennisbrookner

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  4c8ea5d

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• explain pip / conda situation

  dennisbrookner

  committed
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Commits on Jun 23, 2025

• remove deprecated import simtk.openmm

  dennisbrookner

  committed
  9e413b0

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• switch to pyproject.toml build

  dennisbrookner

  committed
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Commits on Sep 12, 2023

• Merge pull request #3 from ziyuanzhao2000/main

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  DHekstra

  authored
  1abd164

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Commits on Aug 2, 2023

• Update README.md

  ziyuanzhao2000

  authored
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Commits on Aug 1, 2023

• Remove .idea

  

  Ziyuan Zhao

  committed
  023f31b

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• Add conda build and install option in README

  

  Ziyuan Zhao

  committed
  f1721ff

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• Update README

  

  Ziyuan Zhao

  committed
  36b9431

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• Write more docstrings

  

  Ziyuan Zhao

  committed
  079163a

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• Update and add many docstrings

  

  Ziyuan Zhao

  committed
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Commits on Jul 31, 2023

• Merge branch 'main' of github.com:ziyuanzhao2000/mdtools

  

  Ziyuan Zhao

  committed
  db836b6

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• update `batch_fmodel`

  

  Ziyuan Zhao

  committed
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Commits on Dec 17, 2022

• minor bug fix

  

  Ziyuan Zhao

  committed
  f8c9eb8

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Commits on Nov 15, 2022

• minor fix

  

  Ziyuan Zhao

  committed
  37ab676

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• Fix a problem in the previous method for add and delete waters

  

  Ziyuan Zhao

  committed
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Commits on Aug 31, 2022

• Add postprocessing function for producing all difference maps

  ziyuanzhao2000

  committed
  4427c3b

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Commits on Aug 26, 2022

• fix bug

  ziyuanzhao2000

  committed
  3284d06

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• fix bug

  ziyuanzhao2000

  committed
  9878bc9

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• Fix batch fmodel to use subprocess instead of os due to nonwaiting behavior in linux systems

  ziyuanzhao2000

  committed
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• Fix batch fmodel to use subprocess instead of os due to nonwaiting behavior in linux systems

  ziyuanzhao2000

  committed
  4008f96

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Commits on Aug 25, 2022

• Fixed the flex fun generator

  ziyuanzhao2000

  committed
  1361c8d

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• Added flexible input and output templating for functions

  ziyuanzhao2000

  committed
  3a4229e

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• minor fix

  ziyuanzhao2000

  committed
  8ca725c

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• minor fix

  ziyuanzhao2000

  committed
  d051aa4

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• minor fix

  ziyuanzhao2000

  committed
  ad74b96

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• Add a hdf5 saving function that allows for append mode, will have to wait for mdtraj to update their branch as I can't compile their source code.

  ziyuanzhao2000

  committed
  f8921b8

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• Minor fix

  ziyuanzhao2000

  committed
  f48f5ff

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• Added function to compute net dipole moment

  ziyuanzhao2000

  committed
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• Added more useful yet poorly documented util functions

  ziyuanzhao2000

  committed
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Commits on Aug 16, 2022

• Add util functions

  ziyuanzhao2000

  committed
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Commits on Aug 12, 2022

• Allows for HMR to improve timestep size

  ziyuanzhao2000

  committed
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Commits on Aug 11, 2022

• Minor fix

  ziyuanzhao2000

  committed
  3fe6fe8

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