From 6e19d4edb9448c38e3027c853b0fd42f0aa4e44a Mon Sep 17 00:00:00 2001 From: Oliver Beckstein Date: Wed, 9 Nov 2022 09:45:32 -0700 Subject: [PATCH] small fixes for 1.0.1 (#266) * fix year in Chodera2016 reference * 1.0.0 CHANGES: extract() is an enhancement * updated package metadata: set status to 5 - production/stable --- CHANGES | 8 ++++---- docs/references.rst | 2 +- setup.py | 2 +- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/CHANGES b/CHANGES index 1c65b70a..21eb4831 100644 --- a/CHANGES +++ b/CHANGES @@ -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 @@ -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 diff --git a/docs/references.rst b/docs/references.rst index bd76538a..02a74c01 100644 --- a/docs/references.rst +++ b/docs/references.rst @@ -17,7 +17,7 @@ References Computer-Aided Molecular Design 29, 397-411. doi: `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 `_. diff --git a/setup.py b/setup.py index c1e0b2bf..81aa42e1 100755 --- a/setup.py +++ b/setup.py @@ -20,7 +20,7 @@ maintainer='Oliver Beckstein', maintainer_email='orbeckst@gmail.com', classifiers=[ - 'Development Status :: 4 - Beta', + 'Development Status :: 5 - Production/Stable', 'Intended Audience :: Science/Research', 'License :: OSI Approved :: BSD License', 'Operating System :: POSIX',