ADicksonLab/wepy

Issues

• Reading weights from the HDF5 is slow

  #123 opened a year ago by alexrd
  3

• Support multiple progress fields in BCDashboardSection

  #122 opened a year ago by salotz
  0

• Mechanism to calculate ensemble based progress

  #121 opened a year ago by salotz
  0

• Default BoundaryCondition `DISCONTINUITY_TARGET_IDXS`

  #120 opened a year ago by salotz
  0

• Refactor and consistent handling of OpenMMState fields

  #117 opened a year ago by salotz
  2

• Try to detect dynamics errors post-segment

  #116 opened a year ago by salotz
  2

• Errorless cleanup of un-initialized HDF5 files

  #115 opened a year ago by salotz
  0

• Runtime error in WepyHDF5

  #112 opened a year ago by SamikBose
  3

• work

  #111 opened a year ago by SamikBose
  0

• Gracefully handle missing velocities in initial states

  #103 opened a year ago by salotz
  1

• Handle saving of OpenMM IntegratorParameters State data type

  #104 opened a year ago by salotz
  0

• Proper error handling for missing OpenMM state variables

  #102 opened a year ago by salotz
  0

• Get Examples working again

  #97 opened a year ago by salotz
  0

• Get wepy_test_drive working again

  #98 opened a year ago by salotz
  0

• Change `simtk.unit` to `openmm.unit`

  #100 opened a year ago by salotz
  0

• Remove Eliot Logging

  #33 opened a year ago by salotz-sitx
  0

• Add `h5clear` commands to FAQ

  #47 opened a year ago by salotz-sitx
  0

• Replace simtk.openmm with openmm

  #89 opened a year ago by salotz
  0

• Handle logging properly

  #88 opened a year ago by salotz
  0

• Format Codebase

  #83 opened a year ago by salotz
  1

• Remove dependency on `image_distance` being an array

  #16 opened a year ago by salotz-sitx
  2

• BC and REVO Resampler dashboard section not reporting correct information.

  #27 opened a year ago by dixonth1silicon
  3

• Support for distributed work mappers

  #91 opened a year ago by alexrd
  0

• Add support for GROMACS

  #90 opened a year ago by alexrd
  0

• Clean lint

  #84 opened a year ago by salotz
  1

• Conda package

  #82 opened a year ago by salotz
  0

• For `MacroStateNetwork` don't calculate transition probabilities

  #13 opened 4 years ago by salotz
  0

• Remove networkx version limitation

  #81 opened a year ago by salotz
  0

• Remove networkx DiGraph as core datastructure of MacroStateNetwork

  #14 opened 4 years ago by salotz
  0

• typo in RebindingBC superclass call

  #17 opened a year ago by salotz-sitx
  0

• `json_top_subset` is too slow

  #21 opened 4 years ago by salotz-sitx
  0

• improve performance of `WepyHDF5.get_trace_fields`

  #22 opened 4 years ago by salotz-sitx
  0

• Slow reading speeds of weights from HDF5s

  #24 opened 4 years ago by alexrd
  2

• Add public method for `progress` for all boundary conditions

  #26 opened 4 years ago by salotz-sitx
  0

• UnbindingBCDashboardSection not reporting warps correctly

  #32 opened 3 years ago by alexrd
  3

• Support for variable number of walkers in `WepyHDF5`

  #34 opened 3 years ago by salotz-sitx
  1

• h5py > v3 support

  #78 opened a year ago by salotz
  0

• Optimized cycle slicing routines

  #37 opened 3 years ago by salotz-sitx
  0

• Saving Pressure in reporter

  #39 opened a year ago by salotz-sitx
  2

• traj_fields_to_mdtraj gets topology incorrectly

  #43 opened a year ago by salotz-sitx
  1

• Working build and deployment of documentation

  #79 opened a year ago by salotz
  0

• Add githook for deploying documentation

  #35 opened a year ago by salotz-sitx
  0

• Incorrect output from parent_table_discontinuities function

  #74 opened 2 years ago by kilince
  0

• HDF5 file reading error

  #56 opened 2 years ago by ndonyapour
  5

• set_nodes_field in MacroStateNetwork

  #75 opened 2 years ago by BK33333
  1

• multiple GPU

  #73 opened a year ago by BK33333
  2

• Add gitter link to readme and community pages

  #20 opened 3 years ago by salotz-sitx
  1

• No buffer space available error in `TaskMapper`

  #36 opened 3 years ago by salotz-sitx
  2

• Update the OpenMM installation instructions

  #30 opened 3 years ago by salotz-sitx
  1

• RebindingBC Bug

  #25 opened 4 years ago by dixonth1silicon
  1