1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
|
# -*- 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.
|
