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CHANGELOG
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CHANGELOG
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# -*- 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)
------------------------------------------------------------------------------
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.