forked from frobnitzem/pbctools
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathNEWS
82 lines (64 loc) · 2.56 KB
/
NEWS
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
Changes in v3.0
---------------
* Added generic shortest vector solver to wrap atoms into compact cells.
* Josh Vermaas fixed the Makefile to work with the VMD plugin build process.
* Changed periodic wrapping specification to use -cell [brick|para|compact]
(default = brick) brick == orthorhombic == rectangular
also, para = parallelepiped.
* Removed unused wrap -draw option and orthonormalization.
Changes in v2.7
---------------
* Added function "writexst".
* Improved docs.
Changes in v2.6
---------------
* Added option "pbc join connected".
* Added a "-material" flag to "pbc box"
* Added a "-bondlist|-nobondlist" flag of "pbc join" that selects an
alternate, bond-topology based algorithm, that works better with
long chains.
Changes in v2.5
---------------
* Added option "-border" to "pbc join" that allows to specify how deep
in the system broken compounds can be found.
* Thanks to Dan Lussier and John Stone, join was optimized for a
performance gain of about 50% and a massive reduction of the memory
footprint.
* Thanks to Jan Saam, wrap and box are able to center the box on the
center of mass of a selection. Added option "-centersel", added
arguments "com" and "bb" to option "-center". Note, that "-center
$sel" is deprecated.
* Thanks to Axel Kohlmeyer, join now checks whether the pbc cell
parameters are reasonable.
* Automatically generate HTML docs from the LaTeX docs.
Changes in v2.4
---------------
* Added option "-noverbose" to wrap, unwrap and join for completeness.
* Translated documentation to LaTeX format to allow the distribution
of the docs together with the plugin.
* Moved plugin to http://www.espresso-pp.de/projects/pbctools/ .
Changes in v2.3
---------------
* Bugfix (Thanks to Chris Maffeo!) of "pbc wrap -compound segment".
* Improved implementation of "pbc join -compound bonded", that uses
VMDs "fragment" keyword now.
* Renamed "-rectangular" option of "pbc box" and "pbc wrap" to
"-orthorhombic" (Translation hint thanks to Jon Halverson).
Changes in v2.2
---------------
* Docfixes.
* Changed default compound option of "pbc wrap" to "-nocompound".
Changes in v2.1
---------------
* Added "pbc join".
* Improved error handling.
* "wrap", "unwrap" and "join" have an option "-verbose" for verbose
output. Furthermore, the functions report their progress while they
work.
* Improved documentation.
* Various bugfixes.
Initial version (v2.0)
----------------------
* Several mainly independent scripts written by different authors from
the script library have been assembled by Olaf Lenz to form the
"pbctools" plugin.