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base repository: alchemistry/alchemlyb
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base: 1.0.0
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head repository: alchemistry/alchemlyb
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compare: 1.0.1
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- 15 commits
- 50 files changed
- 3 contributors
Commits on Nov 8, 2022
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- close #267 - update setup.py metadata - add Python 3.11 to test matrix - only test lowest (3.8) and highest (3.11) python for the expensive Windows and macOS runners to reduce CI load and wait times. - use Python 3.10 for deploy environment
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Commits on Nov 9, 2022
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* fix year in Chodera2016 reference * 1.0.0 CHANGES: extract() is an enhancement * updated package metadata: set status to 5 - production/stable
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Commits on Nov 14, 2022
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AMBER parser had a "too strict" regex to extract values (#273)
This PR addresses issue #272. This issue exposed a nasty bug inside the regex pattern we used to extract sections in the amber output file. we are trying to match a sequence of type filed = int/float extracting the int/float corresponding to the field. Up till now, the pattern was fr' {field}\s+=\s+(\*+|{_FP_RE}|\d+)' were field was the string we want to extract the value for, and _FP_RE is defined to extract the float/int after the equal. The problem arises when the field and/or the value are not separated from the = sign by a space (as was the case in the issue). It's strange this didn't appear before! I just changed the + in \s+=\s+ to *. Thinking about it, this should not break anything else, but I can't be 100% sure and the tests should catch any "macro" problems eventually introduced with this PR.
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- header - add @DrDomenicoMarson from PR #273
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Commits on Dec 5, 2022
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- fix crashing RTD doc build readthedocs/readthedocs.org#9776 - Use mamba with Python 3.8 on RTD
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Slicing will no longer drop the NaN rows (#275)
- Fix #274 - removed dropping of rows with NaN in the pre-processing slicing() functions (functionality was not documented and lead to incorrect behavior with NAMD data) - update tests - update CHANGES
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Commits on Dec 6, 2022
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Clean up the iloc in the tests (#254)
* fix #202 * use `.loc` instead of `.iloc` in our tests where possible (as per our best practices)
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* black (we now use black for code formatting, see also https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide#style-guide ) * ci * change log
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evaluate data-loading fixtures at test time, not set-up and reorganize (
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Commits on Dec 9, 2022
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* refactor ABFE tests * update * update * update * update changelog
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For release 1.0.1, #279. Note that this is a patch release so any Enhancements listed are internal and do NOT affect user-facing code. They are only improving code quality and ability to maintain.
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Commits on Dec 10, 2022
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- fix #284 - Deprecate AutoMBAR (for removal in 2.0.0) - test DeprecationWarning - silence this warning otherwise - update docs - update CHANGES
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