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1576 commits

Author SHA1 Message Date
Greg Larkin
f15f31f38e - Added missing pkg-plist entry 
Reported by:	QAT
 2010-05-04 18:19:52 +00:00
Greg Larkin
aa8cd682fb - Update to 1.8.4 
PR:		ports/144782
Submitted by:	Sunpoet Po-Chuan Hsieh <sunpoet@sunpoet.net>
Approved by:	koziol@hdfgroup.org (maintainer, implicit, timeout - 49 days)
 2010-05-04 17:50:41 +00:00
Pav Lucistnik
794668d673 - Mark BROKEN on sparc64 
PR:		ports/146127
Submitted by:	Chris Petrik <chris@officialunix.com> (maintainer)
 2010-05-04 11:43:33 +00:00
Thierry Thomas
8b06721073 Trying to chase Zlib's upgrade in -CURRENT. 
Reported by:	pointyhat via droso
Seen with:	delphij
 2010-05-01 12:34:56 +00:00
Cheng-Lung Sung
3176e12adb - Update to 1.0.0 
PR:		ports/144129
Submitted by:	maintainer (Shin'ya Murakami)
 2010-04-28 06:00:33 +00:00
Wen Heping
22e59832ec - Update to 0.7.2 
PR:		ports/146008
Submitted by:	Wen Heping (myself)
Approved by:	maintainer
 2010-04-26 07:17:47 +00:00
Thierry Thomas
bf24eb1d58 Upgrade to 3.5.1. 
Changelog at
<http://www-drfmc.cea.fr/sp2m/L_Sim/V_Sim/changelog.en.html#3.5.1>.
 2010-04-25 19:57:37 +00:00
Max Brazhnikov
e1c5589409 Update to 1.9.1 2010-04-25 11:14:36 +00:00
Wen Heping
adbba925de - Update to 4.1.1 
PR:		ports/145923
Submitted by:	Sunpoet Po-Chuan Hsieh <sunpoet@sunpoet.net> (maintainer)
 2010-04-22 03:25:38 +00:00
Cheng-Lung Sung
73462a351f - Update to 0.53 2010-04-20 03:36:51 +00:00
Wen Heping
4e248fdb7d - Update to 0.9.1 2010-04-11 23:28:17 +00:00
Rong-En Fan
ffd3486719 - Requires GCC 4.x only if we are on 6.x 
PR:		ports/145255
Submitted by:	Chris Petrik <chris at officialunix.com> (maintainer)
 2010-04-07 02:57:47 +00:00
Sylvio Cesar Teixeira
203cdb19f8 - Update to 0.25 
PR:		ports/145350
Submitted by:	Steve Wills <steve@mouf.net> (maintainer)
Approved by:	itetcu (mentor, implicit)
 2010-04-05 23:25:24 +00:00
Rong-En Fan
28dab58bbc Update to 2.91 which includes a new rewritten Python interface 2010-04-05 10:24:25 +00:00
Pietro Cerutti
2a9788b2af - Chase math/vtk5 update 2010-04-03 15:36:30 +00:00
Martin Wilke
83e3ba00ba Perl modules for molecular chemistry 
WWW:	http://search.cpan.org/dist/PerlMol/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:36:26 +00:00
Martin Wilke
a6af1d634f Perl module which parses a SMILES (Simplified Molecular Input Line Entry 
Specification) string.

WWW:	http://search.cpan.org/dist/Chemistry-File-SMILES/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:35:47 +00:00
Martin Wilke
e576408592 Perl module implements an object class for representing internal 
coordinates and provides methods for converting them to Cartesian
coordinates.

WWW:	http://search.cpan.org/dist/Chemistry-InternalCoords/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:35:23 +00:00
Martin Wilke
4af115e4ea Perl module which will parse a SMARTS (SMiles ARbitrary Target Specification) 
string, generating a Chemistry::Pattern object. It is a file I/O driver for
the PerlMol toolkit.

WWW:	http://search.cpan.org/dist/Chemistry-File-SMARTS/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:34:39 +00:00
Martin Wilke
4eb372dfc7 Perl module which generates a three-dimensional molecular structure from a 
connection table, such as that obtained by a 2D representation of the
molecule or from a SMILES string.

WWW:	http://search.cpan.org/dist/Chemistry-3DBuilder/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net
 2010-04-02 15:33:52 +00:00
Martin Wilke
7edfd85264 SLN linear notation parser/writer 
WWW:	http://search.cpan.org/dist/Chemistry-File-SLN/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:33:24 +00:00
Martin Wilke
4deddb544f Perl module which will parse a SMARTS (SMiles ARbitrary Target Specification) 
string, generating a Chemistry::Pattern object. It is a file I/O driver for
the PerlMol toolkit.

WWW:	http://search.cpan.org/dist/Chemistry-File-SMARTS/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:32:52 +00:00
Martin Wilke
31412b24c1 MOPAC 6 input file reader/writer 
WWW:	http://search.cpan.org/dist/Chemistry-File-Mopac/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:32:24 +00:00
Martin Wilke
0c0fc43cf8 Explicit chemical reactions 
WWW:	http://search.cpan.org/dist/Chemistry-Raction/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:32:03 +00:00
Martin Wilke
e686fdf65d Match molecule by formula 
WWW:	http://search.cpan.org/dist/Chemistry-ForumulaPattern/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:31:34 +00:00
Martin Wilke
c85c1cf3b1 Select atoms in macromolecule 
WWW:	http://search.cpan.org/dist/Chemistry-MidasPattern/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:29:58 +00:00
Martin Wilke
c19a7ca028 Perl molecular awk interpreter 
WWW:	http://search.cpan.org/dist/Chemistry-Mok/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:29:35 +00:00
Martin Wilke
4b9751f871 XYZ molecule format reader/writer 
WWW:	http://search.cpan.org/dist/Chemistry-File-XYZ/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:28:42 +00:00
Martin Wilke
3e051c0a76 Generate VRML models for molecules 
WWW:	http://search.cpan.org/dist/Chemistry-File-VRML/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:28:04 +00:00
Martin Wilke
b0bc65a895 Perl module which provides some basic methods for representing a ring. 
WWW:	http://search.cpan.org/dist/Chemistry-Ring/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:27:22 +00:00
Martin Wilke
2f7bf2888c Perl module which contains the exact mass data from the table of the isotopes. 
WWW:	http://search.cpan.org/dist/Chemistry-Isotope/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:26:37 +00:00
Martin Wilke
be4a09a2d8 Perl module which implements basic pattern matching for molecules. 
WWW:	http://search.cpan.org/dist/Chemistry-Pattern/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:25:56 +00:00
Martin Wilke
b9c5628b0d Perl module which provides functions for "canonicalizing" a molecular 
structure; that is, to number the atoms in a unique way regardless of the
input order.

WWW:	http://search.cpan.org/dist/Chemistry-Canonicalize/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:25:12 +00:00
Martin Wilke
5fd8c153ed Perl module which provides functions for detecting the bonds in a molecule from 
its 3D coordinates by using simple cutoffs, and for guessing the formal bond
orders.

WWW:	http://search.cpan.org/dist/Chemistry-Bond-Find/

PR:		ports/145143
Submitted by:	Steve Wills <steve at mouf.net>
 2010-04-02 15:24:14 +00:00
Mark Linimon
2607e9a53b Not for powerpc, either. 
Hat:		portmgr
 2010-04-01 10:24:44 +00:00
Dirk Meyer
ecbafa3aa2 - fix build for png-1.4.1 2010-03-30 04:48:54 +00:00
Wen Heping
09f5aec198 - Update to 3.2.0 2010-03-30 01:24:46 +00:00
Dirk Meyer
271b9dc1ca - fix build for png-1.4.1 2010-03-29 20:26:26 +00:00
Wen Heping
6905d4a0d8 - Bump PORTREVISION to chase the update of math/gsl 2010-03-29 01:12:27 +00:00
Martin Matuska
779a04d1f7 - Bump Magick++, MagickWand or MagickCore dependency 2010-03-28 21:41:12 +00:00
Dirk Meyer
de78af3ac5 - update to 1.4.1 
Reviewed by:	exp8 run on pointyhat
Supported by:	miwi
 2010-03-28 06:47:48 +00:00
Pietro Cerutti
c6a2501ef2 - Chase x11-toolkits/fltk update 2010-03-23 21:14:39 +00:00
Mark Linimon
42d97f9b8d Mark as broken on sparc64: fails to compile. 
Hat:		portmgr
 2010-03-22 06:11:52 +00:00
Pav Lucistnik
5740029082 - Update to 0.10.12 2010-03-16 15:30:41 +00:00
Joe Marcus Clarke
88654e6060 Chase goffice update. 2010-03-13 23:31:30 +00:00
Pav Lucistnik
2bbd299830 - The maintainer reappeared 
Requested by:	the maintainer
 2010-03-13 20:12:16 +00:00
Dennis Herrmann
571442219a - Update to 2.0.4.6 2010-03-12 12:28:58 +00:00
Martin Wilke
d9e1343c5a - Update to 2.1.14 
PR:		144428
Submitted by:	Ports Fury
 2010-03-08 23:14:22 +00:00
Pav Lucistnik
ed76d9d3b1 - Mark BROKEN: does not compile 
Reported by:	pointyhat
Feature safe:	yes
 2010-03-02 23:08:23 +00:00
Max Brazhnikov
cf862f9ca4 Update to 3.6.2 
Pass maintainership to submitter
Mark MAKE_JOBS_SAFE

PR:		ports/144260
Submitted by:	Stas Timokhin <devel at stasyan.com>

Feature safe:	yes
 2010-02-27 09:17:24 +00:00