Comments (1)
Related Issues (19)
- A list of short term action items HOT 1
- Reducing the computational cost for the new implementation of EEXE with MPI-enabled GROMACS HOT 11
- Enable coordinate modification in the EEXE framework HOT 4
- Fixed-weight EEXE simulations should have the choice to be initiated by different sets of weights for different replicas HOT 2
- Enable different simulation input files for different replicas HOT 1
- A checklist for the documentation pages HOT 1
- Add the CLI `run_EEXE_mpi`
- Refine the documentation of the package HOT 1
- Functionalities for testing purposes or of less usage should be deprecated HOT 1
- Remove the YAML parameter `acceptance` HOT 1
- Update the theory section in the documentation HOT 1
- Enable extension/continuation of weight-updating REXEE simulations
- Adapt the data to be pickled for cases with `subsampling_avg = True` HOT 1
- A list of todos for the next release of `ensemble_md` HOT 1
- A checklist for docstring proofreading HOT 1
- Information about the simulation is not printed on-the-fly to `run_REXEE_log.txt`
- A list of non-urgent but important enhancements for future consideration
- Improve existing unit tests and overall code coverage HOT 1
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from ensemble_md.