v2022.11 - Bugfix + Matplotlib hotfix

Bug fixes for WESTPA 2.0 (v2022.XX).

See previous release notes for the new features in WESTPA 2.0.

What's Changed

• Support Matplotlib 3.9
• w_truncate will no longer take -n > max current iteration; w_truncate without -n will delete the last iteration
• Bugfix for when west.executable.dataset is defined in west.cfg but empty
• Misc. backend update/cleanups (Sphinx, CI, tests)

Full Changelog: v2022.10...v2022.11

sha256 checksum:

westpa-2022.11.zip
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westpa-2022.11.tar.gz
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v2022.10 - MDTraj dependency hot fix

Bug fixes for WESTPA 2.0 (v2022.XX).

See previous release notes for the new features in WESTPA 2.0.

What's Changed

• Support MDTraj v1.10.0
• Wheels for Python 3.12

Full Changelog: v2022.09...v2022.10

sha256 checksum:

westpa-2022.10.zip
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westpa-2022.10.tar.gz
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v2022.09 - QOL/Feature Release

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• MacOS Wheels now available for both x86-64 (Intel) and arm64 (Apple Silicon) (#402, #405)
• Data manager should now process deprecated numpy dtypes (like int vs np.int) (#399)
• MAB Lite/ direction: 86: An MAB option to not put leading/trailing walkers into separate bins (#403)
• A fallback mode where users can specify executable config under westpa.data.datasets (#408)
• Custom binning can be passed to msm_we through haMSM restarting Plugin (#382)
• west.cfg will now accept more formats for max_run_wallclock (#413)
• w_pdist will now take care of negative max values (#414)
• Debug Mode now works for w_ipa (#401)
• Segfault that occasionally occur during process work manager shutdown is fixed (#412)
• Errors fixed when multiple callbacks/multiple plugins are used simultaneously (#410)
• NaturalNameWarning from HDF5 Framework is now suppressed (#416)
• westpa.analysis summary tables will now display properly (#418)
• w_states --replace will report properly (#421 )
• Other backend/README updates.

Full Changelog: v2022.08...v2022.09

sha256 checksum:

westpa-2022.09.zip
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westpa-2022.09.tar.gz
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v2020.07 - Bug Fix (LEGACY)

WESTPA 1.0 Bug Fix.
Note this is a back-port of a fix for WESTPA 1.0.

New users should download v2022.04 or later instead! This is for legacy users.

What's Changed

• Callback bug fix

Full Changelog: v2020.06...v2020.07

sha256 checksum:

westpa-2020.07.zip
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westpa-2020.07.tar.gz
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v2022.08 - Hot Fix

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• w_succ will now respect the -W argument
• Hot fix for unintended error during initialization (w_init)
• Fix where the wrong loader is chosen for HDF5 Framework if you have another aux dataset

Full Changelog: v2022.07...v2022.08

sha256 checksum:

westpa-2022.08.zip
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westpa-2022.08.tar.gz
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v2022.07 - QOL/Bug Fixes Release

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• WESTPA will require numpy < 2. We plan to allow numpy>=2 in v2022.08 once the we've reasonably vetted.
• Bug fixes and QOL improvements for w_multi_west
• Bug fixes for w_states (edge cases where the order the bins are added affects the bin label output)
• Bug fixe for nested YAMLConfigs
• QOL Improvements for tstate files (allow empty lines and comments)
• Better Error Messages (segment numbers included in pcoord length error, errors marked as HDF5 Framework related)
• Better GitHub Forms
• More Tests for ibstates

Full Changelog: v2022.06...v2022.07

sha256 checksum:

westpa-2022.07.zip
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westpa-2022.07.tar.gz
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v2022.06 - Bug Fixes Release

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• Tighter dependencies to fix bugs introduced in Cython 3
• Dropped wheel support for Python 3.7 (EOL: 2023-06-27)
• Fixed bug where MAB/Binless Managers would not wait for istates futures
• 'bin_log' option to output MAB bin boundaries. Documentation
• Documentation Update
• HDF5 Framework bug fixes
• Misc code cleanups and CI updates.

Full Changelog: v2022.05...v2022.06

sha256 checksum:

westpa-2022.06.zip
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westpa-2022.06.tar.gz
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v2022.05 - More Bug fixes

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• Bug fixes to MAB's "skip" function, Data Manager
• w_multi_west will now combine files made before and after PR #235 / March 31st, 2022.
• w_truncate will now accept H5 files names directly from the command line (Defaults to what's in west.cfg)
• npy_loader will now accept pickled objects.
• Now compatible with Cython 3!
• Misc code cleanups and CI updates.

Full Changelog: v2022.04...v2022.05

sha256 checksum:

westpa-2022.05.zip
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westpa-2022.05.tar.gz
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v2022.04 - Bug fixes

Bug fixes for WESTPA 2.0 (v2022.XX).

See release notes for v2022.01 for the new features in WESTPA 2.0.

What's Changed

• More robust w_multi_west which allows for compatibility with westpa.analysis when files are combined with --ibstates flag
• Bug fixes for w_multi_west's istate combining logic
• Updated versioneer to 0.28
• Support numpy 1.24+
• Misc code cleanups.

Full Changelog: v2022.03...v2022.04

sha256 checksum:

westpa-2022.04.zip
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westpa-2022.04.tar.gz
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v2020.06 - Misc bug fixes (LEGACY)

WESTPA 1.0 Python 3. Miscellaneous fixes, including that for w_multi_west.
Note this is a back-port of fixes for WESTPA 1.0. Equivalent changes for WESTPA 2.0 are available as part of v2022.04.

New users should download v2022.04 or later instead! This is for legacy users.

What's Changed

• Fix of w_multi_west
• plothist changes
• Misc Code Cleanup

Full Changelog: v2020.05...v2020.06

sha256 checksum:

westpa-2020.06.zip
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westpa-2020.06.tar.gz
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