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* add AUTHORS and CHANGES * close #83 * close #84 * files were manually created based on the history (`git log --format="format:%an %ad" --date="format:%Y" 0.1.0..HEAD | sort | uniq)` and the merged PRs and closed issues * add NAMD parser to CHANGES
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.. -*- coding: utf-8 -*- | ||
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====================== | ||
Authors of alchemlyb | ||
====================== | ||
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The alchemlyb project is led by Oliver Beckstein (@orbeckst), David | ||
Mobley (@davidlmobley), and Michal Shirts (@mrshirts). alchemlyb was | ||
originally created by David Dotson (@dotsdl). | ||
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All contributing authors are listed in this file below. Full name and | ||
GitHub handle are preferred. The repository history at | ||
https://github.com/alchemistry/alchemlyb and the CHANGES file show | ||
individual code contributions. | ||
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Chronological list of authors | ||
----------------------------- | ||
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2016 | ||
- David Dotson (@dotsdl) | ||
- Ian Kenney (@ianmkenney) | ||
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2017 | ||
- Oliver Beckstein (@orbeckst) | ||
- Shuai Liu (@shuail) | ||
- Travis Jensen (@trje3733) | ||
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2018 | ||
- Bryce Allen (@brycestx) | ||
- Dominik Wille (@harlor) | ||
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2019 | ||
- Victoria Lim (@vlim) | ||
- Hyungro Lee (@lee212) |
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# -*- tab-width: 2; indent-tabs-mode: nil; coding: utf-8 -*- | ||
==================== | ||
alchemlyb CHANGELOG | ||
===================== | ||
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The rules for this file: | ||
* entries are sorted newest-first. | ||
* summarize sets of changes - don't reproduce every git log comment here. | ||
* don't ever delete anything. | ||
* keep the format consistent (79 char width, M/D/Y date format) and do not | ||
use tabs but use spaces for formatting | ||
* accompany each entry with github issue/PR number (Issue #xyz) | ||
* release numbers follow "Semantic Versioning" http://semver.org | ||
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------------------------------------------------------------------------------ | ||
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*/*/2019 dotsdl, orbeckst, shuail, trje3733, brycestx, harlor, vtlim, lee212 | ||
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* 0.2.0 | ||
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Enhancements | ||
- Amber TI parser (#10) | ||
- Amber FEP (MBAR) parser (#42) | ||
- Gromacs extended ensemble parser (#14) | ||
- NAMD FEP parser (#7, #75) | ||
- BAR estimator (#40) | ||
- enhanced performance of Gromacs parsers with pandas.read_csv() (#81) | ||
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Deprecations | ||
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Fixes | ||
- fixed TI estimator (PR #61) | ||
- correctly use pV and U in the Gromacs parser (#59) | ||
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Changes | ||
- defaults for statistical_inefficiency() are more conservative (#39) | ||
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05/27/2017 dotsdl, ianmkenney, orbeckst | ||
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* 0.1.0 | ||
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First release | ||
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Features: | ||
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- Parsers for GROMACS, including reduced potentials and gradients. | ||
- Subsampler functions for slicing, statitistical inefficiency, equilibration detection. | ||
- Minimally functional estimators for MBAR, TI. | ||
- high test coverage (works with data in alchemistry/alchemtests) | ||
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