wehs7661/ensemble_md issues and pull requests

#69 - Improve Checkpointing

Pull Request - State: closed - Opened by ajfriedman22 4 months ago - 3 comments

#68 - Restart from checkpoint fails when some weights have been equilibrated, but not all

Issue - State: closed - Opened by ajfriedman22 4 months ago
Labels: bug

#67 - Simplify input of swappable lambda states

Issue - State: open - Opened by ajfriedman22 4 months ago
Labels: enhancement

#66 - MT-REXEE mis-handels restart from checkpoint

Issue - State: open - Opened by ajfriedman22 4 months ago
Labels: bug

#65 - Develop queuing algorithms and some relevant functionalities for asynchronous REXEE

Pull Request - State: open - Opened by wehs7661 5 months ago - 1 comment

#64 - Develop queuing algorithms and some relevant functionalities for asynchronous REXEE

Pull Request - State: closed - Opened by wehs7661 5 months ago - 1 comment
Labels: enhancement

#63 - Conda release of ensemble_md

Issue - State: open - Opened by wehs7661 5 months ago
Labels: help wanted

#62 - A checklist for version 1.1.0 of ensemble_md

Issue - State: open - Opened by wehs7661 5 months ago
Labels: checklist

#61 - Adding contribution guidelines

Pull Request - State: closed - Opened by wehs7661 5 months ago - 1 comment
Labels: others

#60 - Simplify and tweak the functionalities for MT-REXEE

Issue - State: closed - Opened by wehs7661 5 months ago - 1 comment
Labels: enhancement

#59 - Unit tests for MT-REXEE functionalities

Pull Request - State: closed - Opened by wehs7661 5 months ago - 2 comments
Labels: enhancement

#58 - MT-REXEE development

Pull Request - State: closed - Opened by wehs7661 5 months ago - 2 comments
Labels: enhancement

#57 - Mtrexee dev

Pull Request - State: closed - Opened by ajfriedman22 5 months ago - 1 comment

#56 - Mtrexee dev

Pull Request - State: closed - Opened by ajfriedman22 5 months ago

#55 - An overview of CircleCI issues

Issue - State: open - Opened by wehs7661 6 months ago - 2 comments
Labels: enhancement

#54 - Final tweaks before releasing version 1.0.0

Pull Request - State: closed - Opened by wehs7661 6 months ago - 2 comments

#53 - Enable a CircleCI build based on Python 3.12

Issue - State: closed - Opened by wehs7661 6 months ago - 1 comment
Labels: enhancement

#52 - Add tutorials of running and analyzing REXEE simulations

Pull Request - State: closed - Opened by wehs7661 9 months ago - 1 comment
Labels: documentation

#51 - Update the documentation of `ensemble_md`

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: documentation, enhancement

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

Issue - State: open - Opened by wehs7661 10 months ago
Labels: enhancement

#49 - Further refine the unit tests of `ensemble_md`

Pull Request - State: closed - Opened by wehs7661 10 months ago - 2 comments
Labels: enhancement

#48 - Refine the docstrings for all modules in `ensemble_md`.

Pull Request - State: closed - Opened by wehs7661 10 months ago

#47 - Refactor some utility functions

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#46 - Improve the documentation of `ensemble_md`

Pull Request - State: closed - Opened by wehs7661 10 months ago - 3 comments
Labels: documentation

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

Issue - State: open - Opened by wehs7661 10 months ago - 1 comment
Labels: bug

#44 - Modify `config.yaml` of CircleCI to allow rerunning failed tests

Issue - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#43 - A checklist for docstring proofreading

Issue - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: documentation, enhancement

#42 - Adding more unit tests for the package

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#41 - A list of todos for the next release of `ensemble_md`

Issue - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: documentation, enhancement

#40 - Adding unit tests for functions that use MPI

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#39 - Add relevant functionalities for estimating the spectral gap uncertainties

Pull Request - State: closed - Opened by wehs7661 10 months ago
Labels: enhancement

#38 - Adding example simulation inputs used in the REXEE paper

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#37 - Add unit tests for `replica_exchange_EE.py`, the `utils` module and a part of the `analysis` module

Pull Request - State: closed - Opened by wehs7661 10 months ago - 1 comment
Labels: enhancement

#36 - Some minor tweaks for the analysis codes

Pull Request - State: closed - Opened by wehs7661 11 months ago - 1 comment
Labels: bug, enhancement

#35 - Adapt the data to be pickled for cases with `subsampling_avg = True`

Issue - State: closed - Opened by wehs7661 11 months ago - 1 comment
Labels: bug, enhancement

#34 - Enable extension/continuation of weight-updating REXEE simulations

Issue - State: closed - Opened by wehs7661 11 months ago - 1 comment
Labels: enhancement

#33 - Update the theory section in the documentation

Issue - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation

#32 - Remove the YAML parameter `acceptance`

Issue - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#31 - Refactor weight combination schemes

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#30 - Refactor weight combination schemes

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#29 - Functionalities for testing purposes or of less usage should be deprecated

Issue - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, duplicate, enhancement

#28 - Fix the calculation of acceptance ratio in REXEE simulations

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: bug, documentation

#27 - Rename the EEXE method as REXEE method

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation

#26 - Refine the documentation of the package

Issue - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation

#25 - Implement the method for histogram correction

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#24 - Refactoring codes for weight combination

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#23 - Resolve the issue of poor sampling

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 5 comments
Labels: bug, documentation, enhancement

#22 - Fix the issue of poor sampling in the alchemical space

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 2 comments

#21 - Fixed the bugs relevant to coordinate modification

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 5 comments
Labels: bug

#20 - Add the CLI `run_EEXE_mpi`

Issue - State: open - Opened by wehs7661 over 1 year ago
Labels: documentation, enhancement

#19 - Enabled specifying different simulation inputs/parameters for different replicas

Pull Request - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

#18 - Enable different simulation input files for different replicas

Issue - State: closed - Opened by wehs7661 over 1 year ago - 1 comment
Labels: documentation, enhancement

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

Issue - State: closed - Opened by wehs7661 over 1 year ago - 2 comments
Labels: documentation, enhancement

GitHub / wehs7661/ensemble_md issues and pull requests