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Update changelog
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aalexmmaldonado committed Oct 27, 2023
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Changes
=======

1.4 (Jun 30 2023)
-----------------

* WISP now throws a more user-friendly error when it can't find a given atom in
a given residue (e.g., when trying to calculate paths using CA, but some
residues do not have CA atoms).
* Other minor stylistic updates the the code.

1.3
---

* Minor updates to deal with PDB files that have both ENDMDL and END tags.
* Formatting improvements to `README.md`.
* Changed development-branch name to `main`.

1.2
---

* Reformatted code with [Black Formatter](https://github.com/psf/black).
* Updated email in copyright header.
* Updated `contact_map_distance_limit` to 4.5 in example scripts, help
descriptions, etc., to avoid confusion (given new default, see version 1.1
changes).
* Added download and citation information to the standard output.
* Investigated Python2/3 differences. In brief, we recently noticed that WISP
gives slightly different output when running under Python2 (numpy 1.16.0,
networkx 2.2, scipy 1.2.0) vs. Python3 (numpy 1.17.4, networkx 2.2, scipy
1.3.1). We believe [differences in the two numpy versions are
responsible](https://numpy.org/doc/stable/release/1.17.0-notes.html#float16-subnormal-rounding),
though it is possible that similar differences may arise when running on
different operating systems, etc. Regardless, the top-ranked paths are the
same, but lower-ranked paths sometimes aren't. After some investigation and
test updates to the code, we now believe subtle rounding-error differences
to be the cause. For consistency's sake, we recommend using the same
Python/OS/dependencies when comparing multiple WISP analyses.

1.1
---

* Changed the default `contact_map_distance_limit` to 4.5 so `wisp.py` now
matches `Wisp.tcl`.
* Updated the `README.md` file.
* Ensured Python2/3 compatibility.
* Modernized/cleaned up the code.

1.0
---

* The original version.
# Changelog

The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/), and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [Unreleased]

### Changed

- Modularized code and set up for deploying to PyPI.

## [1.4.0] - 2023-06-30

- WISP now throws a more user-friendly error when it can't find a given atom in a given residue (e.g., when trying to calculate paths using CA, but some residues do not have CA atoms).
- Other minor stylistic updates the the code.

## [1.3.0]

- Minor updates to deal with PDB files that have both ENDMDL and END tags.
- Formatting improvements to `README.md`.
- Changed development-branch name to `main`.

## [1.2.0]

- Reformatted code with [Black Formatter](https://github.com/psf/black).
- Updated email in copyright header.
- Updated `contact_map_distance_limit` to 4.5 in example scripts, help descriptions, etc., to avoid confusion (given new default, see version 1.1 changes).
- Added download and citation information to the standard output.
- Investigated Python2/3 differences.
In brief, we recently noticed that WISP gives slightly different output when running under Python2 (numpy 1.16.0, networkx 2.2, scipy 1.2.0) vs. Python3 (numpy 1.17.4, networkx 2.2, scipy 1.3.1).
We believe [differences in the two numpy versions are responsible](https://numpy.org/doc/stable/release/1.17.0-notes.html#float16-subnormal-rounding), though it is possible that similar differences may arise when running on different operating systems, etc.
Regardless, the top-ranked paths are the same, but lower-ranked paths sometimes aren't.
After some investigation and test updates to the code, we now believe subtle rounding-error differences to be the cause.
For consistency's sake, we recommend using the same Python/OS/dependencies when comparing multiple WISP analyses.

## [1.1.0]

- Changed the default `contact_map_distance_limit` to 4.5 so `wisp.py` now matches `Wisp.tcl`.
- Updated the `README.md` file.
- Ensured Python2/3 compatibility.
- Modernized/cleaned up the code.

## [1.0.0]

- The original version.

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