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Commits on Jun 3, 2022

• Fix small bugs

  lvduyfhu

  committed
  40292b7

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• Allow qff-input-ei to read charges from denspart generated numpy zipped results file (.npz)

  lvduyfhu

  committed
  153d7ed

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Commits on Apr 6, 2022

• Small bugfix in perturbation.generate

  lvduyfhu

  committed
  0d176ac

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Commits on Mar 23, 2022

• Additional control over the solver for perturbation trajectories

  lvduyfhu

  committed
  9a2b1e9

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Commits on Jan 21, 2021

• Merge pull request #16 from jelle-w/bugfix_dihedrals

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  lvduyfhu

  authored
  c3d037a

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• Fix bug in example tests

  lvduyfhu

  committed
  2464f63

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• Fix remaining bugs

  lvduyfhu

  committed
  cd03dda

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• Update version number and clean files and code

  lvduyfhu

  committed
  cb0db43

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• Add option to enforce atom types of certain atoms

  lvduyfhu

  committed
  61e684b

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• Fix bug preventing from parsing ordered list of atom types to ffatype kwarg

  lvduyfhu

  committed
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Commits on Jul 10, 2020

• Compatibility patch for Yaff 1.6.0 regarding pickling of the perturbation trajectories

  lvduyfhu

  committed
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• Update version to 2.2.6 after merging bugfixes

  lvduyfhu

  committed
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Commits on Mar 31, 2020

• bugfix dihedrals in high symmetry case (180 degrees)

  JelleWieme

  committed
  2bb7081

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Commits on Dec 19, 2019

• Bugfix related to bending angles of exactly 180 deg

  lvduyfhu

  committed
  eb3bdc1

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Commits on Dec 12, 2019

• Bug fix regarding energy noise on perturbation trajectory during parameter estimation

  lvduyfhu

  committed
  0adac5b

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• Merge pull request #12 from SanderBorgmans/trajectory_terms

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  lvduyfhu

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  5faf44c

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• Merge pull request #11 from SanderBorgmans/dont_terms

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  lvduyfhu

  authored
  c4e5e79

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• Added default setting for dont_traj

  

  Sander Borgmans

  committed
  dc4b09b

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• Change dont_terms to dont_trajs + assertion message

  

  Sander Borgmans

  committed
  381dbeb

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• Bug when loading trajectories without using PT_ALL setting

  

  Sander Borgmans

  committed
  5fa8b6d

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• Revert "Dont terms shoudl work?"

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  Sander Borgmans

  committed
  f537add

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• Dont terms shoudl work?

  

  Sander Borgmans

  committed
  28943fd

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Commits on Dec 6, 2019

• dont terms implementation should work

  

  Sander Borgmans

  committed
  2ad4b61

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Commits on Dec 5, 2019

• First attempt for dont_terms inclusion

  

  Sander Borgmans

  committed
  05db3b4

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• Merge pull request #10 from SanderBorgmans/estimate_PT_term

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  lvduyfhu

  authored
  307f7e3

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• Set non positive force constants from PT estimate to zero, with ai equilibirum rest value

  

  Sander Borgmans

  committed
  23b8c81

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Commits on Nov 29, 2019

• Update version number

  lvduyfhu

  committed
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Commits on Sep 26, 2019

• Move data files from quickff/share to quickff/quickff/data and use path routine from importlib.resources

  lvduyfhu

  committed
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Commits on Sep 16, 2019

• Updated version number

  lvduyfhu

  committed
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Commits on Sep 12, 2019

• Merge branch 'master' of https://github.com/molmod/QuickFF

  lvduyfhu

  committed
  9e6c881

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• Small typo fixes in doc

  lvduyfhu

  committed
  0efc797

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• Add option to specify the ei scales in qff-input-ei

  lvduyfhu

  committed
  1ec0b2f

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Commits on Mar 6, 2019

• Merge pull request #8 from stevenvdb/ConsistentCrossterms

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  lvduyfhu

  authored
  8a55059

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• Fix diagonal term index of CrossBondDih

  

  Steven Vandenbrande

  authored and

  Steven Vandenbrande

  committed
  c458541

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Commits on Mar 5, 2019

• Add option to remove cross terms when corresponding diagonal terms have negative force constant

  

  Steven Vandenbrande

  authored and

  Steven Vandenbrande

  committed
  1b514a3

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