wehs7661/ensemble_md

Issues

• An overview of CircleCI issues

  #55 opened 5 months ago by wehs7661
  2

• Modify `config.yaml` of CircleCI to allow rerunning failed tests

  #44 opened 5 months ago by wehs7661
  1

• Enable a CircleCI build based on Python 3.12

  #53 opened 5 months ago by wehs7661
  1

• A list of todos for the next release of `ensemble_md`

  #41 opened 8 months ago by wehs7661
  1

• A list of non-urgent but important enhancements for future consideration

  #50 opened 8 months ago by wehs7661
  0

• A checklist for docstring proofreading

  #43 opened 9 months ago by wehs7661
  1

• Information about the simulation is not printed on-the-fly to `run_REXEE_log.txt`

  #45 opened 9 months ago by wehs7661
  0

• Update the theory section in the documentation

  #33 opened 9 months ago by wehs7661
  1

• Refine the documentation of the package

  #26 opened 9 months ago by wehs7661
  1

• Improve existing unit tests and overall code coverage

  #7 opened 9 months ago by wehs7661
  1

• Adapt the data to be pickled for cases with `subsampling_avg = True`

  #35 opened 10 months ago by wehs7661
  1

• Enable extension/continuation of weight-updating REXEE simulations

  #34 opened 10 months ago by wehs7661
  0

• Remove the YAML parameter `acceptance`

  #32 opened a year ago by wehs7661
  1

• Functionalities for testing purposes or of less usage should be deprecated

  #29 opened a year ago by wehs7661
  1

• A checklist for the documentation pages

  #2 opened a year ago by wehs7661
  1

• Enable coordinate modification in the EEXE framework

  #15 opened a year ago by wehs7661
  4

• Enable different simulation input files for different replicas

  #18 opened a year ago by wehs7661
  1

• Fixed-weight EEXE simulations should have the choice to be initiated by different sets of weights for different replicas

  #17 opened a year ago by wehs7661
  2

• Add the CLI `run_EEXE_mpi`

  #20 opened a year ago by wehs7661
  0

• Reducing the computational cost for the new implementation of EEXE with MPI-enabled GROMACS

  #13 opened 2 years ago by wehs7661
  11

• A list of short term action items

  #1 opened 2 years ago by wehs7661
  1