# -*- tab-width: 2; indent-tabs-mode: nil; coding: utf-8 -*-
===========================
 GridDataFormats CHANGELOG
===========================

The rules for this file:
  * release numbering uses semantic versioning 2.0 https://semver.org/
  * 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)

------------------------------------------------------------------------------
10/21/2023 IAlibay, orbeckst, lilyminium

  * 1.0.2

  Changes

  * Python 3.12 is now supported (PR #128)
  * Use new MDAnalysis docs theme (PR #127)

  Fixes

  * updated versioneer to be able to run under Python 3.12 (#124, PR #128)
  * replaced deprecated pkg_resources in tests with importlib (#130)


05/24/2022 IAlibay

  * 1.0.1

  Changes

  * Deployment is now automatically done using github actions.

  Fixes

  * Version 1.0.0 would allow for installations to be made with python versions
    < 3.8, resulting in incorrect builds. The setup configuration has now been
    altered to avoid this (Issue #112)


05/21/2022 orbeckst, IAlibay

  * 1.0.0

  Changes

  * API-stable release
  * deprecated and buggy CCP4 module was removed (#107, #50)
  * gridDataFormats now follows NEP29 (#102)
  * removed support for Python 2.7 and Python <3.8 (#102)


02/20/2022 orbeckst, tluchko, IAlibay

  * 0.7.0

  Changes

  * Python 3.10 is supported (issue #101)

  Enhancements

  * use mrcfile library to parse MRC files (including CCP4) using the
    new mrc.MRC class (issue #83)

  Fixes

  * The new mrc module correctly reorients the coordinate system based
    on mapc, mapr, maps and correctly calculates the origin (issue #76)
  * documented Grid attributes, including axis convention (issue #69)

  Deprecations

  * The CCP4 module (replaced by mrc) will be removed in 1.0.0


10/10/2021 eloyfelix, renehamburger1993, lilyminium, jvermaas, xiki-tempula,
           IAlibay, orbeckst

  * 0.6.0

  Changes

  * macOS and Windows are also tested (min and max supported Python, #97)
  * switched CI to using GitHub actions (#86)

  Enhancements

  * Allow parsing/writing gzipped DX files (PR #70, #99)
  * Update doc theme to use sphinx-rtd-theme (#80)
  * Delta of OpenDX writes 7 significant figures (#88)

  Fixes

  * fix initialization of mutable instance variable of Grid class (metadata dict) (#71)
  * fix multiple __init__ calls (#73)
  * interpolation behavior outside of the grid changed to default to a
    constant rather than the nearest value (#84)
  * corrected resampling behavior to not draw on values outside of the grid (#84)


05/16/2019 giacomofiorin, orbeckst

  * 0.5.0

  Changes

  * supported/tested on Python 2.7, >=3.5 (official 3.4 support was
    dropped: it might still work but is not tested anymore)

  Enhancements

  * Allow parsing DX files by NAMD's GridForces module (new typequote keyword, #58)
  * New keyword argument ``Grid(grid=<file>, file_format=<str>)`` to set file format when
    reading from a file (#33)

  Fixes

  * Allow parsing DX files by Pymol's buggy floating-point parser (#58)
  * Fixed loading of pickle files with .pkl suffix
  * Better input handling when constructing a Grid object (#59)

04/06/2019 rathann, tluchko, orbeckst

  * 0.4.1

  Fixes

  * Fixed testsuite on 32bit architectures (issue #44)
  * Improved DX parsing speed (#2)
  * Fixed reading in DX files containing scientific notation (PR #52)
  * Added missing floordivision to Grid (PR #53)
  * fix test on ARM (#51)
  * fix incorrect reading of ncstart and nrstart in CCP4 (#57)
  * fix that arithemtical operations broke inheritance (#56)
  * fix so that subclasses of ndarray are retained on input (#56)
  * fix Grid.save(filename) so that it respects the user's filename (#64)
  * fix grid equality test g == h (relied on old numpy behavior)

  Changes (do not affect user)

  * use pytest as testing framework (#49)
  * use truedivision consistently throughout the package and the tests (PR #52)
  * installation now requires scipy (it is much easier to install than it
    used to)

01/17/2017 orbeckst, kain88-de

  * 0.4.0

  Changes/Enhancements

  * Type of DX arrays is now set based on the numpy array dtype or can
    be manually set by the user to increase interoperability with
    tools such as PyMOL (issue #35)

05/13/2016 kain88-de

  * 0.3.3

  Changes

  * Included tempdir module directly

12/11/2015 orbeckst

  * 0.3.2

  Enhancements

  Changes

  * can import without scipy present (scipy.ndimage will only be used
    on demand when interpolation of a Grid is requested) (issue #25)

  Fixes


12/07/2015 orbeckst, richardjgowers

  * 0.3.1

  Enhancements

  Changes

  Fixes

  * fixed writing of DX files failed with "NotImplementedError: Only
    regularly spaced grids allowed." (issue #21 and
    MDAnalysis/mdanalysis#544)

09/22/2015 kain88-de, holocronweavers, orbeckst

  * 0.3.0

  Enhancements

  * Python 3 compatible (issue #5)
  * added subset of CCP4 format (reading)

  Changes

  * unit tests and coverage
  * docs at http://www.mdanalysis.org/GridDataFormats/ are always in
    sync with the master branch,
    http://griddataformats.readthedocs.org are for releases


For previous releases please see the log messages in the git
history. For authors see the file AUTHORS.
