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martimunicoy authored Aug 6, 2020
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Expand Up @@ -10,15 +10,29 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
0.3.0 - Current development
-------------------------

This is still a preliminary version of the Open Force Field to PELE package. It includes some new features and improvements in documentation and unit testing.
This is still a preliminary version of the Open Force Field to PELE package.


0.2.1
-----

This is a micro release that includes new features and parameters to configurate the behaviour of the program.
It is designed to be employed to run the first benchmarks of the implementation in PELE.
It also includes many stability improvements and an extended test coverage.

New features
""""""""""""
- `PR #15 <https://github.com/martimunicoy/offpele/pull/15>`_: Adds a new method (Antechamber's gasteiger) to calculate partial charges.
- `PR #19 <https://github.com/martimunicoy/offpele/pull/19>`_: Adds a new option to ignore terminal rotatable bonds of each rotamer's branch.

Bugfixes
""""""""
- `PR #18 <https://github.com/martimunicoy/offpele/pull/18>`_: Fixes some problems with proper and improper constructors.

Tests added
"""""""""""
- `PR #15 <https://github.com/martimunicoy/offpele/pull/15>`_: Adds tests ensuring that the run_offpele call from main and the partial charge calculators work as expected.
- `PR #19 <https://github.com/martimunicoy/offpele/pull/19>`_: Adds tests to validate the construction of the `RotamerLibrary` class and the filtering of terminal rotatable bonds.


0.2.0
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