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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

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 over 2 years ago

modified README for sphinx and project for interim 2.0 dev releases

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

WESTPA 2.0 Documentation Fix

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

Decoupling all plugins in westext

github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 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 almost 3 years ago

add python 3.10 to the list for CI

github.com/westpa/westpa - jeremyleung521 opened this pull request almost 3 years ago

Fix for CI failure while linting with black

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

github.com/westpa/westpa - atbogetti opened this pull request almost 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 about 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 about 3 years ago

Fix w_trace for h5py 3