diff --git a/CHANGES b/CHANGES index 2ada18e1..c1500c05 100644 --- a/CHANGES +++ b/CHANGES @@ -13,36 +13,40 @@ The rules for this file: * release numbers follow "Semantic Versioning" http://semver.org ------------------------------------------------------------------------------ -??/??/2021 xiki-tempula, orbeckst +08/01/2021 xiki-tempula, orbeckst * 0.5.0 +Changes + - alchemlyb adopts NEP29 + https://numpy.org/neps/nep-0029-deprecation_policy.html + to effectively only support the last 2-3 minor Python versions + - Removed support for Python 2.7 and 3.6 (issue #130, #140): + supported/tested Python versions are 3.7, 3.8, 3.9 on + Linux, macOS, and Windows + - The scipy constant for gas constant is used for parsers instead of the + constants used by the corresponding MD engine (issue #125, PR #129). + This leads to small changes in results from GROMACS simulations in kT + compared to the previous releases, with a relative difference on the order + of 1e-7. + - Added unit-awareness: the base unit remains kT but dataframes need to + carry the unit and temperature in a DataFrame.attrs so that dataframes + can be easily converted to different energy units (issue #125) + - The parser outputs dataframe with metadata (issue #125, PR #129). + - Visualisation module will change the data according to input unit + (issue #125, PR #129). + - Bump the minimum pandas version to 1.2 (issue #130, #140). + Enhancements - postprocessors.units module for unit conversion (issue #125, PR #129). - pass_attrs decorator for safely passing variable (issue #125, PR #129). - alchemlyb.concat added to replace pd.concat (issue #125, PR #129). -Deprecations - Fixes - - `alchemlyb.concat()` should raise ValueError when given empty list, to be compatible with - pandas.concat() (issue #150, PR #152). - - Fix the support for pandas >= 1.3 (issue #147, PR #148). + - `alchemlyb.concat()` should raise ValueError when given empty list, to be + compatible with pandas.concat() (issue #150, PR #152). + - Fix the support for pandas >= 1.3 by skipping 1.3.0 (issue #147, PR #148). - Fix separate_dhdl not work for multiple columns (issue #149, PR #151). - -Changes - - The scipy constant for gas constant is used for parsers instead of the - constants used by the corresponding MD engine (issue #125, PR #129). - This leads to small changes in results from GROMACS simulations compared to the - previous releases. - - Visualisation module will change the data according to input unit (issue - #125,PR #129). - - The parser output dataframe with metadata (issue #125, PR #129). - - alchemlyb adopts NEP29 - https://numpy.org/neps/nep-0029-deprecation_policy.html - to effectively only support the last 2-3 minor Python versions - - Removed support for Python 2.7 and 3.6 (issue #130, #140). - - Bump the minimum pandas version to 1.2 (issue #130, #140). 06/08/2021 orbeckst diff --git a/setup.py b/setup.py index 91021899..804b21dd 100755 --- a/setup.py +++ b/setup.py @@ -43,5 +43,6 @@ long_description=open('README.rst').read(), long_description_content_type='text/x-rst', tests_require = ['pytest', 'alchemtest'], - install_requires=['numpy', 'pandas>=1.2,!=1.3.0', 'pymbar>=3.0.5,<4', 'scipy', 'scikit-learn', 'matplotlib'] + install_requires=['numpy', 'pandas>=1.2,!=1.3.0', 'pymbar>=3.0.5,<4', + 'scipy', 'scikit-learn', 'matplotlib'] )