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base repository: alchemistry/alchemlyb
base: 2.0.1
head repository: alchemistry/alchemlyb
compare: 2.1.0
- 9 commits
- 31 files changed
- 3 contributors
Commits on Apr 17, 2023
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warn and document changed behavior for dir in ABFE pipeline (PR #312)
- fix #311 - In PR #310 (v2.0.1) we changed the behavior of the dir kwarg in ABFE: glob patterns are now part of the prefix kwar. This API change should not have been included in a patch release but because it came very soon after 2.0.0, we kept it. This PR explicitly issues a warning when a glob pattern is used so that subsequent failures (ValueError) are easier to understand. - add warning if glob pattern `*` is used in `dir` - add test - updated docs - update CHANGES
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Commits on Jun 1, 2023
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avoid crash in alchemlyb.visualisation.plot_convergence with NaN (#319)
- fix #318 - only plot final error estimate in alchemlyb.visualisation.plot_convergence if it is not NaN Co-authored-by: Zhiyi Wu <zwu@exscientia.co.uk>
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parquet parser for dataframe serialisation (#317)
* update * update * Update docs/parsing.rst Co-authored-by: Oliver Beckstein <orbeckst@gmail.com> * Update src/alchemlyb/parsing/parquet.py Co-authored-by: Oliver Beckstein <orbeckst@gmail.com> * Update src/alchemlyb/parsing/parquet.py Co-authored-by: Oliver Beckstein <orbeckst@gmail.com> * Update src/alchemlyb/parsing/parquet.py Co-authored-by: Oliver Beckstein <orbeckst@gmail.com> * update * update --------- Co-authored-by: William (Zhiyi) Wu <zwu@exscientia.co.uk> Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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Commits on Jun 6, 2023
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* update * update * update * update * update * update * update * update * update * update * Update docs/miscellaneous/logging.rst --------- Co-authored-by: Zhiyi Wu <zwu@exscientia.co.uk> Co-authored-by: Oliver Beckstein <orbeckst@gmail.com>
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Enable MBAR to do bootstrap error estimation (#322)
* Auto stash before checking out "upstream/301-using-loguru" * update * update * add test * update * update * update * update * update * update --------- Co-authored-by: Zhiyi Wu <zwu@exscientia.co.uk>
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Commits on Jun 8, 2023
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Correct the old style logging. (#324)
* fix #323 * change all logger messages to use logguru (f-string) syntax * update CHANGES --------- Co-authored-by: William (Zhiyi) Wu <zwu@exscientia.co.uk>
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Commits on Jun 12, 2023
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The statistical inefficiency is logged at the debug level (#325)
- close #295 - log SI (at DEBUG) - updated docs - updated CHANGES --------- Co-authored-by: Zhiyi Wu <zwu@exscientia.co.uk>
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Commits on Jun 22, 2023
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ValueError will be raised if concatenated amber output file has been …
…ingested (#326) * update * update * update --------- Co-authored-by: Zhiyi Wu <zwu@exscientia.co.uk>
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