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Document changes associated with older releases.
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Fixes #117.
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sobolevnrm committed Dec 14, 2020
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Expand Up @@ -5,10 +5,119 @@ Changelog
v3.4.0
======

Backwards Incompatible Changes
------------------------------
Changes
-------

* ``propka --version`` now shows the program version and exits. Previously this
option took a version argument to specify the sub-version of propka. However,
this was non-functional at least since 2012.
(https://github.com/jensengroup/propka/issues/89)
* Removed PROPKA input support.

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@speleo3

speleo3 Dec 14, 2020

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... and argument --generate-propka-input

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@sobolevnrm

sobolevnrm Dec 16, 2020

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PR forthcoming...

(`#99 <https://github.com/jensengroup/propka/issues/99>`_)

* Add Python 3.9 support to continuous integration.
(`#101 <https://github.com/jensengroup/propka/issues/101>`_)

* Removed logging abstraction from code to facilitate debugging and reduce code bloat.
(`#108 <https://github.com/jensengroup/propka/issues/108>`_)


Fixes
-----

* Fixed bug that raised exception when missing amide nitrogen or oxygen.
(`#17 <https://github.com/jensengroup/propka/issues/17>`_)

* ``propka --version`` now shows the program version and exits. Previously this option took a version argument to specify the sub-version of propka.
However, this was non-functional at least since 2012.
(`#89 <https://github.com/jensengroup/propka/issues/89>`_)

* Fix pI reporting in last line of :file:`.pka` file.
(`<https://github.com/jensengroup/propka/pull/91>`_)

* Report correct version in :file:`.pka` file header.
(`<https://github.com/jensengroup/propka/pull/92>`_)

* Fix handling of multi-model PDB without MODEL 1 entry.
(`<https://github.com/jensengroup/propka/issues/96>`_)

* Fixed bug and sped up algorithm for identifying bonds via bounding boxes.
(`#97 <https://github.com/jensengroup/propka/issues/97>`_, `#110 <https://github.com/jensengroup/propka/pull/110>`_)

* Fixed bug in ```propka --display-coupled-residues`` that crashed the program.

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speleo3 Dec 14, 2020

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formatting issue: three instead of two backticks

(`#105 <https://github.com/jensengroup/propka/issues/105>`_)


v3.3.0
======

Additions
---------

* Add Sphinx documentation on `readthedocs.io <https://propka.readthedocs.io>`_
(`#69 <https://github.com/jensengroup/propka/issues/69>`_, `#76 <https://github.com/jensengroup/propka/pull/76>`_, `#79 <https://github.com/jensengroup/propka/pull/79>`_)

Changes
-------

* Updated :func:`read_molecule_file` to accept file-like objects.
(`#83 <https://github.com/jensengroup/propka/issues/83>`_)

* Use `versioneer <https://github.com/python-versioneer/python-versioneer>`_ for version management.
(`#87 <https://github.com/jensengroup/propka/issues/87>`_)

* Add `code coverage <http://codecov.io>`_ to continuous integration pipeline.
(`#62 <https://github.com/jensengroup/propka/pull/62>`_, `#71 <https://github.com/jensengroup/propka/pull/71>`_, `#76 <https://github.com/jensengroup/propka/pull/76>`_)

Fixes
-----

* Bundle required JSON files with package.
(`#48 <https://github.com/jensengroup/propka/issues/48>`_)

* Fixed :class:`KeyError` bug in :func:`read_parameter_file`.
(`#65 <https://github.com/jensengroup/propka/pull/65>`_)

* Update links to web server.
(`#80 <https://github.com/jensengroup/propka/pull/80>`_)

* Fixed PDB reading for PROPKA "single" runs.
(`#82 <https://github.com/jensengroup/propka/issues/82>`_)


v3.2.0
======

Additions
---------

* Significantly expanded testing framework.
(`#30 <https://github.com/jensengroup/propka/pull/30>`_, `#36 <https://github.com/jensengroup/propka/pull/36>`_, `#37 <https://github.com/jensengroup/propka/pull/37>`_)

Changes
-------

* Improved ability to use PROPKA as a module in other Python scripts.
(`#8 <https://github.com/jensengroup/propka/pull/8>`_)

* Improved output via :mod:`logging`.
(`#11 <https://github.com/jensengroup/propka/pull/11>`_, `#12 <https://github.com/jensengroup/propka/pull/12>`_)

* Replaced data/parameter pickle file with human-readable JSON.
(`#29 <https://github.com/jensengroup/propka/pull/29>`_)

* Significant delinting and formatting standardization against PEP8.
(`#33 <https://github.com/jensengroup/propka/pull/33>`_, `#40 <https://github.com/jensengroup/propka/pull/40>`_)

* Improved package documentation.
(`#41 <https://github.com/jensengroup/propka/pull/41>`_, `#61 <https://github.com/jensengroup/propka/pull/61>`_)

* Significant package refactoring.
(`#46 <https://github.com/jensengroup/propka/issues/46>`_, `#47 <https://github.com/jensengroup/propka/pull/47>`_, `#59 <https://github.com/jensengroup/propka/pull/59>`_)

* Simplify module import structure.
(`#49 <https://github.com/jensengroup/propka/issues/49>`_, `#61 <https://github.com/jensengroup/propka/pull/61>`_)

* Improved tempfile handling.
(`#61 <https://github.com/jensengroup/propka/pull/61>`_)

v3.1.0
======

*Archaeologists wanted* to help us document the history of the code in versions 3.1.0 and earlier.

3 comments on commit d87afb3

@sobolevnrm
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@speleo3 and @orbeckst -- I messed up and pushed this to master. Would you be willing to look over this commit and comment? I'll address any comments via new issues.

If I don't receive any comments from you in the next day or so, then I'll release v3.4.0.

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@sobolevnrm Thanks for putting this together! I'd be inclined to leave things out which are not relevant for semantic versioning, e.g. "Add Python 3.9 support to continuous integration". But other than that, this looks great.

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When @speleo3 's comments are addressed this will be good. Thank you for doing the whole known history. I do like the mentioning of "adding testing for Python 3.9" because it signals that this is now a supported version.

I like the final comment...

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