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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
[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
Documentation typo fixes
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
Unpin pytables version requirement for python=3.8
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
[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
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 over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Cythonization Fails in Python <=3.9
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
Push to PyPI/Test-PyPI without secrets
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Bump actions/checkout from 3 to 4
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.15.0 to 2.16.1
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
Pushing Develop changes into westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
add check for hdf5 where formats can be both topology and traj
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
[pre-commit.ci] pre-commit autoupdate
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - pre-commit-ci[bot] opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.14.1 to 2.15.0
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
update w_truncate page
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
mark shutdown tests as flaky for macos
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Pushing recent `develop` changes to `westpa2`
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Pre commit version autoupdate
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Update westpa2 branch with newest changes
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Update sphinx doc configs
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Add MacOS Tests to GH Actions
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Fix for istate_futures race condition
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
MAB Recycling does not wait for istate futures.
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
update cibuildwheel 2.14.1, remove py3.7 wheel building
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.13.1 to 2.14.1
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
Allow GH Actions to build wheels for python 3.11
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Prep for v2022.05 release
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Lower smallest allowed weight default
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
GH Actions workflow update
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Cython 3 breaks cythonization of _reweight.pyx
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this issue over 1 year ago
Merging develop changes into westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Preliminary Code Cleanup for westpa3
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.13.0 to 2.13.1
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
w_truncate CLI option to specify H5 filename
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
allow npy_loader to load pickled npy files
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Remove MABSimManager and BinlessSimManager
github.com/westpa/westpa - jpthompson17 opened this pull request over 1 year ago
github.com/westpa/westpa - jpthompson17 opened this pull request over 1 year ago
Remove MABDriver and BinlessDriver
github.com/westpa/westpa - jpthompson17 opened this pull request over 1 year ago
github.com/westpa/westpa - jpthompson17 opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.12.3 to 2.13.0
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
Pushing CI build fixes to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.12.1 to 2.12.3
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
github.com/westpa/westpa - dependabot[bot] opened this pull request over 1 year ago
Pushing develop changes to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
ISTATE_DTYPE backwards compat with w_multi_west
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 1 year ago
Bump pypa/cibuildwheel from 2.12.0 to 2.12.1
github.com/westpa/westpa - dependabot[bot] opened this pull request almost 2 years ago
github.com/westpa/westpa - dependabot[bot] opened this pull request almost 2 years ago
Allowing the Run class to access wtg_parents
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
Bug fix to data manager when getting a subset of the segments
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
Fixed a bug in the MAB scheme code when skip is None
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
Make DataManager use its own rc instead of the global one
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
Make DataManager use its own rc instead of the global one
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
github.com/westpa/westpa - SHZ66 opened this pull request almost 2 years ago
Push develop to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
update versioneer to v0.28
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Bump pypa/cibuildwheel from 2.11.4 to 2.12.0 (#297)
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Bump pypa/cibuildwheel from 2.11.4 to 2.12.0
github.com/westpa/westpa - dependabot[bot] opened this pull request almost 2 years ago
github.com/westpa/westpa - dependabot[bot] opened this pull request almost 2 years ago
fix w_multi_west istate ids
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
HOTFIX: w_multi_west istates logic
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Feature Request: Speeding up the HDF5 Framework
github.com/westpa/westpa - jeremyleung521 opened this issue almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this issue almost 2 years ago
Duplicate data loader error #115 fix
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Move All CI tests to Mamba Forge
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Merging Develop Changes to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
plothist doesn't work when setting pcoord_len=1 in west.cfg
github.com/westpa/westpa - razvanmarinescu opened this issue almost 2 years ago
github.com/westpa/westpa - razvanmarinescu opened this issue almost 2 years ago
removed np.float, np.bool, np.int due to removal in numpy 1.24
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request almost 2 years ago
Bump pypa/cibuildwheel from 2.11.2 to 2.11.4
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 years ago
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 years ago
CVE-2007-4559 Patch (Develop Branch)
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
CVE-2007-4559 Patch
github.com/westpa/westpa - TrellixVulnTeam opened this pull request about 2 years ago
github.com/westpa/westpa - TrellixVulnTeam opened this pull request about 2 years ago
Combine ibstates dataset in w_multi_west
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
PR to fix merge conflict issues (#282).
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Merging develop into westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Bump pypa/cibuildwheel from 2.11.1 to 2.11.2 (Develop Branch)
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Installation instructions for Python 3.11
github.com/westpa/westpa - jeremyleung521 opened this issue about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this issue about 2 years ago
Bump pypa/cibuildwheel from 2.11.1 to 2.11.2
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 years ago
github.com/westpa/westpa - dependabot[bot] opened this pull request about 2 years ago
develop/westpa2 merge conflict
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Fix develop/westpa2 merge conflict
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Merging develop into westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
PRs to develop no longer trigger build workflow
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Add creation of a per-segment trajectory dataset to HDF5 framework
github.com/westpa/westpa - jdrusso opened this pull request about 2 years ago
github.com/westpa/westpa - jdrusso opened this pull request about 2 years ago
Automating PyPI publishing
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
modify westpa.analysis's hardcoded bytestring decode to h5io.tostr
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request about 2 years ago
Hot Fix for #269 + GH Action CI Fixes
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Fix to recycling events reporting undercounting
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Deprecation Warning and other documentation fixes
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Pushing develop changes to westpa2
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
update versioneer to 0.23 to work with PEP660/setuptools 64
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
Update README.rst
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
addition of new data loaders
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
w_assign fix for newest pyyaml version load() function deprecation
github.com/westpa/westpa - darianyang opened this pull request over 2 years ago
github.com/westpa/westpa - darianyang opened this pull request over 2 years ago
fix for newest pyyaml version load() function deprecation
github.com/westpa/westpa - darianyang opened this pull request over 2 years ago
github.com/westpa/westpa - darianyang opened this pull request over 2 years ago
Complete rewrite of weight min/max threshold portions of resampler
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago
github.com/westpa/westpa - jeremyleung521 opened this pull request over 2 years ago