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WESTPA

Highly scalable software for running extended-timescale simulations with any dynamics engine
Collective - Host: opensource - https://opencollective.com/westpa - Website: https://westpa.github.io/westpa/ - Code: https://github.com/westpa/westpa

fixes for mab split and mab_log reporting

github.com/westpa/westpa - atbogetti opened this pull request over 2 years ago
Set 'istate_status_names' and 'istate_type_names' class attributes.

github.com/westpa/westpa - jpthompson17 opened this pull request over 2 years ago
Documentation Fix

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
update codecov to v2

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Westpa2 mab info

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Fix for HDF5MDTrajectory(trace)

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Make bin occupancy reporting accurate for all bin mapper types

github.com/westpa/westpa - atbogetti opened this pull request over 2 years ago
MAB bottleneck detection now obeys direction option

github.com/westpa/westpa - atbogetti opened this pull request over 2 years ago
Fixes to Processes Manager on MacOS

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Fix recycling when using HDF5 Framework

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Port of w_pdist custom weights for WESTPA 2.0

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Added a MAB option to "skip" splitting in a specified pcoord dimension

github.com/westpa/westpa - atbogetti opened this pull request over 2 years ago
MABBinMapper Fix for restarting a partially-completed iteration

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
New BinlessMapper functionality + Misc Fixes

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
WESTPA 1.0 Plothist misc fix

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
WESTPA2.0 miscfix for plothist

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Added a new BinlessMapper for WESTPA

github.com/westpa/westpa - atbogetti opened this pull request over 2 years ago
Allowed initial states to be stored when using the HDF5 framework

github.com/westpa/westpa - SHZ66 opened this pull request over 2 years ago
Fixing w_trace for WESTPA 2.0

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
modified README for sphinx and project for interim 2.0 dev releases

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
WESTPA 2.0 Documentation Fix

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
Decoupling all plugins in westext

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
port of PR #169 to WESTPA 1.0

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
Added option for constant number of total walkers

github.com/westpa/westpa - atbogetti opened this pull request almost 3 years ago
Making Start States Compatible with the HDF5 Framework

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago
Added in the option to specify min/max weight thresholds in west.cfg (Attempt #2)

github.com/westpa/westpa - atbogetti opened this pull request almost 3 years ago
Making sim_manager.initialize() arguments explicit in w_init

github.com/westpa/westpa - jeremyleung521 opened this pull request about 3 years ago
add python 3.10 to the list for CI

github.com/westpa/westpa - jeremyleung521 opened this pull request about 3 years ago
Fix for CI failure while linting with black

github.com/westpa/westpa - jeremyleung521 opened this pull request about 3 years ago
Added in the option to specify min/max weight thresholds in west.cfg

github.com/westpa/westpa - atbogetti opened this pull request about 3 years ago
Integrated RED scheme rate estimation as the w_red tool.

github.com/westpa/westpa - atbogetti opened this pull request about 3 years ago
Changing y-axis label for plothist 'energy' mode

github.com/westpa/westpa - atbogetti opened this pull request over 3 years ago
Fixed a bug in w_trace that resulted from h5py 3.0 upgrade

github.com/westpa/westpa - atbogetti opened this pull request over 3 years ago
Fix w_trace for h5py 3

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
Rolling back binhash fix from #186

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
added no-reweight option to w_multi_west

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
Kinetics Tool fix (Numpy 1.19 deprecation)

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
2020.05 - Bug fixes

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
w_bins fix

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
WESTPA 2.0 byte string fix

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
w_multi_west fix (WESTPA 2.0)

github.com/westpa/westpa - jeremyleung521 opened this pull request over 3 years ago
rsplit error while initializing

github.com/westpa/westpa - jeremyleung521 opened this issue over 3 years ago
Weights are not normalized assertion error

github.com/westpa/westpa - jeremyleung521 opened this issue over 3 years ago
Pcoord Shape Error

github.com/westpa/westpa - jeremyleung521 opened this issue over 3 years ago
Sphinx Documentation

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 4 years ago
Executable propagator fails to set loader for dataset with already initialized config

github.com/westpa/westpa - synapticarbors opened this issue over 4 years ago
Notebook launched with w_jupyter throws pickling error when calling w_main()

github.com/westpa/westpa - jdrusso opened this issue over 4 years ago
WESTPA Restructuring

github.com/westpa/westpa - synapticarbors opened this pull request over 4 years ago
Custom weights option for w_pdist

github.com/westpa/westpa - ASinanSaglam opened this pull request about 6 years ago
bin labels incorrect with RecursiveBinMapper

github.com/westpa/westpa - synapticarbors opened this issue over 10 years ago
`max_run_wallclock` not converted properly depending on format

github.com/westpa/westpa - synapticarbors opened this issue over 10 years ago