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small fixes for 1.0.1 (#266)
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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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orbeckst authored Nov 9, 2022
1 parent e31c7a4 commit 6e19d4e
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8 changes: 4 additions & 4 deletions CHANGES
Original file line number Diff line number Diff line change
Expand Up @@ -46,6 +46,10 @@ Enhancements
- Add R_c and A_c for "fractional equilibration time" convergence analysis
(issue #104, PR #239)
- Add the keyword arg final_error to plot_convergence (#249)
- All parsers now have a 'extract(file, T)' method that returns a dict with
both "dHdl" and "u_nk" data (or None). The AMBER parser when using this
function will read the file just once, extracting all data at once. (issue
#222, PR #240)


Fixes
Expand All @@ -58,10 +62,6 @@ Fixes
- changed how int/float are read from AMBER files (issue #229, PR #235)
- substitute the any_none() function with a check "if None in" in the AMBER
parser (issue #236, PR #237)
- All parsers now have a 'extract(file, T)' method that returns a dict with
both "dHdl" and "u_nk" data (or None). The AMBER parser when using this
function will read the file just once, extracting all data at once. (issue
#222, PR #240)
- Fix dhdl2series and u_nk2series would not reattach the unit. (PR #248)
- Removed the 'dhdl' keyword for uncorrelating the u_nk (see
`u_nk2series()`). Use 'dE' as an alternative or use 'all' (instead of the
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2 changes: 1 addition & 1 deletion docs/references.rst
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Expand Up @@ -17,7 +17,7 @@ References
Computer-Aided Molecular Design 29, 397-411. doi: `10.1007/s10822-015-9840-9
<https://doi.org/10.1007/s10822-015-9840-9>`_.
.. [Chodera2016] J. D. Chodera. (20016). A simple method for automated
.. [Chodera2016] J. D. Chodera. (2016). A simple method for automated
equilibration detection in molecular simulations. Journal of Chemical Theory
and Computation 12, 1799-1805. doi: `10.1021/acs.jctc.5b00784
<https://doi.org/10.1021/acs.jctc.5b00784>`_.
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2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -20,7 +20,7 @@
maintainer='Oliver Beckstein',
maintainer_email='[email protected]',
classifiers=[
'Development Status :: 4 - Beta',
'Development Status :: 5 - Production/Stable',
'Intended Audience :: Science/Research',
'License :: OSI Approved :: BSD License',
'Operating System :: POSIX',
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