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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
Allow WESS and WEED to detect when a simulation has been truncated
github.com/westpa/westpa - gma57 opened this pull request 3 days ago
github.com/westpa/westpa - gma57 opened this pull request 3 days ago
TRACKING: Python 3.13 Support
github.com/westpa/westpa - jeremyleung521 opened this issue 4 days ago
github.com/westpa/westpa - jeremyleung521 opened this issue 4 days ago
Enable testing for Python 3.13
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 days ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 days ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 11 days ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 11 days ago
Bump pypa/cibuildwheel from 2.20.0 to 2.21.1
github.com/westpa/westpa - dependabot[bot] opened this pull request 17 days ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 17 days ago
Allow reruns on fluxanl test
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
Clean up new MAB tests
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
Drop mambaforge from CI
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
remove w_fluxanl deprecation warning
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 month ago
Bump pypa/cibuildwheel from 2.19.2 to 2.20.0
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 months ago
Voronoi Binning Improvement
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 2 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 2 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 2 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 2 months ago
Bump pypa/cibuildwheel from 2.19.1 to 2.19.2
github.com/westpa/westpa - dependabot[bot] opened this pull request 3 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 3 months ago
Fixing the MAB skip function in 2+ dimensions.
github.com/westpa/westpa - HScheiber opened this pull request 3 months ago
github.com/westpa/westpa - HScheiber opened this pull request 3 months ago
Fix MAB 86 Reporting
github.com/westpa/westpa - jeremyleung521 opened this pull request 3 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 3 months ago
Matplotlib 3.9 compatibility fix
github.com/westpa/westpa - gma57 opened this pull request 4 months ago
github.com/westpa/westpa - gma57 opened this pull request 4 months ago
Bump pypa/cibuildwheel from 2.18.1 to 2.19.1
github.com/westpa/westpa - dependabot[bot] opened this pull request 4 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 4 months ago
fix case when west/executable/datasets is defined as None
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 months ago
w_truncate accepts truncate iterations > current_iteration
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 4 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 4 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 4 months ago
Bump pypa/cibuildwheel from 2.17.0 to 2.18.1
github.com/westpa/westpa - dependabot[bot] opened this pull request 5 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 5 months ago
build python 3.12 wheels
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
remove mdtraj.utils.six dependency in h5io
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Update ODLD Test Bin Definition
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Small w_states reporting bug
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Allow w_init to save bin_mapper stuff to iteration 1
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Fix summary tables in westpa.analysis
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
String field issue in `basis_state_summaries` and `target_state_summaries`
github.com/westpa/westpa - jpthompson17 opened this issue 5 months ago
github.com/westpa/westpa - jpthompson17 opened this issue 5 months ago
Suppress NaturalNameWarning when using HDF5 Framework
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
WESTPA 3 Feature: W_Pdist Behavioral Change
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Allow bins to be autodetected with negative max values.
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Verify max_run_wallclock value
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
Fix Processes Work Manager Shutdown SegFault
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 5 months ago
WESTPA 1.0 Bug Fix: Duplicate Priority/Function Name Callback Crash Fix
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Duplicate Priority/Function Name Callback Crash Fix
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Callback error when different registered callbacks have the same priority and name
github.com/westpa/westpa - synapticarbors opened this issue 6 months ago
github.com/westpa/westpa - synapticarbors opened this issue 6 months ago
allow users to specify executable config in west.data.datasets
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Swapping CI env to install mdtraj with conda
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
Add support for testing and wheel-building on macos-arm64 (Apple Silicon)
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
WESTPA3 feature: ibstates auxdata + ability to call "parent" segment with auxdata
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Mab lite with direction 86
github.com/westpa/westpa - darianyang opened this pull request 6 months ago
github.com/westpa/westpa - darianyang opened this pull request 6 months ago
force x86-64 macos GitHub Action Runners
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Debug Mode Fix for w_ipa
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
make bin_log user-customizable
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
West.cfg numpy dtype bug fix
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
hotfix for propagator
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 6 months ago
W_succ ignores -W argument
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 6 months ago
Include short description for package on PyPI page
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
DO NOT MERGE: CI testing
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
Bump pypa/cibuildwheel from 2.16.5 to 2.17.0
github.com/westpa/westpa - dependabot[bot] opened this pull request 7 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 7 months ago
Improved GitHub Forms (Issues/PRs)
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
specify errors to be HDF5 Framework related
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
auto update sphinx version
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
w_multi_west ibstates fix
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
Pinning to Numpy < 2
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
allow tstate files to contain empty line(s) and comments
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
Fix to make sure recursive bin labels match up with bins index
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 7 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 7 months ago
Allow custom binning through haMSM restarting plugin
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 7 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 8 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 8 months ago
Bump codecov/codecov-action from 3 to 4
github.com/westpa/westpa - dependabot[bot] opened this pull request 9 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 9 months ago
Bump pypa/cibuildwheel from 2.16.2 to 2.16.5
github.com/westpa/westpa - dependabot[bot] opened this pull request 9 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 9 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 9 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 9 months ago
Fixed a bug in YAMLConfig when creating nested new entries
github.com/westpa/westpa - SHZ66 opened this pull request 9 months ago
github.com/westpa/westpa - SHZ66 opened this pull request 9 months ago
Dropping `oldest-supported-numpy` for python>=3.9
github.com/westpa/westpa - jeremyleung521 opened this pull request 9 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 9 months ago
Traj reading goes silently rogue for big systems
github.com/westpa/westpa - Poruthoor opened this issue 9 months ago
github.com/westpa/westpa - Poruthoor opened this issue 9 months ago
TRACKING: Numpy 2.0 support
github.com/westpa/westpa - jeremyleung521 opened this issue 9 months ago
github.com/westpa/westpa - jeremyleung521 opened this issue 9 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 9 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 9 months ago
Bump actions/upload-artifact from 3 to 4
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
Bump actions/setup-python from 4 to 5
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
Bump actions/download-artifact from 3 to 4
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
Bump github/codeql-action from 2 to 3
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 10 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 10 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 10 months ago
Squashing w_multi_west bugs
github.com/westpa/westpa - jeremyleung521 opened this pull request 10 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 10 months ago
Bump conda-incubator/setup-miniconda from 2 to 3
github.com/westpa/westpa - dependabot[bot] opened this pull request 11 months ago
github.com/westpa/westpa - dependabot[bot] opened this pull request 11 months ago
Running pytests in parallel
github.com/westpa/westpa - jeremyleung521 opened this pull request 11 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 11 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 11 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 11 months ago
Documentation typo fixes
github.com/westpa/westpa - jeremyleung521 opened this pull request 11 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 11 months ago
Unpin pytables version requirement for python=3.8
github.com/westpa/westpa - jeremyleung521 opened this pull request 12 months ago
github.com/westpa/westpa - jeremyleung521 opened this pull request 12 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 12 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 12 months ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 12 months ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request 12 months ago
MAB bin boundary output to text file
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
add pytest-timeout as an optional dependency
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
Python 3.12 Testing
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request about 1 year ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request about 1 year ago
Pushing Develop changes to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
Pinning Pytables to < 3.9 for python <3.9
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
PyTables Dropping Python 3.8 Support.
github.com/westpa/westpa - jeremyleung521 opened this issue about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this issue about 1 year ago
Pinning Cython <3.0.3 for Python <3.10
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 1 year ago
Cythonization Fails in Python <=3.9
github.com/westpa/westpa - jeremyleung521 opened this issue about 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this issue about 1 year ago