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4046 commits

Author SHA1 Message Date
Stephen Montgomery-Smith
9d9148a796 - Update to 3.0.3. 2018-10-24 14:36:09 +00:00
Yuri Victorovich
30d0fc8227 science/avogadro: Add CONFLICTS statement 
Approved by:	portmgr blanket
 2018-10-24 06:03:32 +00:00
Yuri Victorovich
e976037042 New port: science/molsketch: 2D molecule editor 2018-10-24 05:36:11 +00:00
Yuri Victorovich
738c292296 New port: science/erkale: Quantum chemistry program to solve the electronic structure of atoms 2018-10-21 17:56:11 +00:00
Yuri Victorovich
856681c279 New port: science/py-avogadrolibs: Python bindings for Avogadro2 chemistry libraries 2018-10-21 17:52:35 +00:00
Yuri Victorovich
d2805c2048 science/libxc: Update 3.0.0 -> 4.2.3 
PR:		231648
Approved by:	dieterich@ogolem.org (maintainer's timeout; 27 days)
 2018-10-20 23:29:28 +00:00
Yuri Victorovich
b476f91754 science/avogadro: Update 1.1.1 -> 1.2.0 
PR:		232333
Approved by:	tcberner (kde)
 2018-10-20 21:11:57 +00:00
Yuri Victorovich
2fd02fb77f science/chemtool: fix build with GCC-based architectures 
Also add USES=gnome

PR:		232474
Submitted by:	Piotr Kubaj <pkubaj@anongoth.pl>
 2018-10-20 16:21:13 +00:00
Yuri Victorovich
10f177b737 science/PETSc: Update 3.10.1 -> 3.10.2 
Reported by:	repology
 2018-10-20 16:08:58 +00:00
Yuri Victorovich
ec7fbf6476 science/py-chempy: Update 0.7.4 -> 0.7.5 
Reported by:	portscout
 2018-10-20 15:48:32 +00:00
Yuri Victorovich
ea82ca8128 science/hypre: Update 2.15.0 -> 2.15.1 
Reported by:	portscout
 2018-10-20 15:47:07 +00:00
Yuri Victorovich
9e7e90b151 science/simlib: Update 3.02 -> 3.06 2018-10-19 05:38:42 +00:00
Yuri Victorovich
2a925a9302 science/py-chempy: Update 0.7.3 -> 0.7.4 
Reported by:	portscout
 2018-10-19 04:49:28 +00:00
Yuri Victorovich
f6da8cbe97 science/py-scikit-fuzzy: Update 0.3.1 -> 0.4.0 
Reported by:	portscout
 2018-10-19 04:43:52 +00:00
Yuri Victorovich
4795d0352a science/avogadrolibs: Update 1.91.0 -> 1.91.0-107 
jsoncpp isn't used any more, mmtf is now used.
 2018-10-18 22:31:26 +00:00
Yuri Victorovich
c41ddfb97e science/metaphysicl: Update 0.3.0.1 -> 0.3.1 
Reported by:	portscout
 2018-10-18 21:28:46 +00:00
Yuri Victorovich
e3538c860f New port: science/mmtf: C++ implementation of the MMTF API, decoder and encoder 2018-10-18 21:21:17 +00:00
Yuri Victorovich
36561774df Sscience/luscus: Update 0.8.5 -> 0.8.6 
Reported by:	portscout
 2018-10-18 07:30:25 +00:00
Joseph Mingrone
6a752510b9 science/cgnslib: Update to 3.3.1 and modernize 
- Obtain sources from GitHub
- Use option helpers
- Remove SZIP option, since HDF5 always wants to link to it

Approved by:	thierry (maintainer)
Differential Revision:	https://reviews.freebsd.org/D17432
 2018-10-18 00:27:01 +00:00
Yuri Victorovich
c59ff5561c science/py-PyFR: Update 1.7.6 -> 1.8.0 
Reported by:	portscout
 2018-10-17 07:27:27 +00:00
Yuri Victorovich
e122361567 science/py-phonopy: Fix tests 2018-10-17 07:04:50 +00:00
Yuri Victorovich
c4b6f1d69a science/avogadrolibs: Add options 2018-10-17 07:04:19 +00:00
Yuri Victorovich
f9ab9adec4 New port: science/avogadro2: Chemical editor and visualization application 2018-10-17 01:04:41 +00:00
Yuri Victorovich
11d87d2b7f New port: science/avogadrolibs: Avogadro2 libraries for chemical editor and visualization applications 2018-10-17 01:02:16 +00:00
Yuri Victorovich
32dcfcd07d New port: science/libmsym: Molecular point group symmetry library 2018-10-16 22:58:17 +00:00
Yuri Victorovich
40a86cc349 science/gamess-us: Cosmetic change: internal version number change to 00 for convenence because it is a default 2018-10-15 06:12:03 +00:00
Yuri Victorovich
70e1ff5833 New port: science/wxmacmolplt: Graphical user interface principally for the GAMESS program 2018-10-14 23:15:09 +00:00
Yuri Victorovich
fa554512b0 science/gamess-us: Add math library selection options 2018-10-14 18:30:17 +00:00
Yuri Victorovich
cd28aeb47b Re-add port: science/gamess-us: General Atomic and Molecular Electronic Structure System (US) 
It used to be in science/gamess and was removed in 2014.
 2018-10-14 03:18:45 +00:00
Wen Heping
033973822d - Update pkg-descr 
PR:		232026
Submitted by:	iblis@hs.ntnu.edu.tw(maintainer)
 2018-10-13 14:26:24 +00:00
Antoine Brodin
675f0632c6 Fix packaging with python 3.x 
Reported by:	pkg-fallout
 2018-10-12 14:58:58 +00:00
Yuri Victorovich
7992a3aded science/py-MDAnalysisTests: Update 0.18.0 -> 0.19.0 
Reported by:	portscout
 2018-10-12 01:16:48 +00:00
Yuri Victorovich
76a2c96862 science/py-MDAnalysis: Update 0.18.0 -> 0.19.0 
Reported by:	portscout
 2018-10-12 01:15:42 +00:00
Sunpoet Po-Chuan Hsieh
f1c4559dbd Update to 1.1.2 
Changes:	https://github.com/rgeo/rgeo/blob/master/History.md
 2018-10-11 23:45:49 +00:00
Tobias C. Berner
d847d05617 Update KDE Applications to 18.08.2 2018-10-11 20:23:50 +00:00
Ganael LAPLANCHE
e20bbea618 Update devel/tbb to version 2019.1 and bump dependent ports' revisions 
Also, reintegrate HTML documentation that was removed in previous version.
 2018-10-11 14:47:13 +00:00
Yuri Victorovich
1b3f4cc5af science/simint: Update 0.7 -> 0.8 
Reported by:	portscout
 2018-10-11 03:21:01 +00:00
Wen Heping
d9f2a976d0 - Update to 0.110 
Changes: https://metacpan.org/changes/distribution/Geo-WebService-Elevation-USGS
 2018-10-10 01:38:11 +00:00
Carlo Strub
9a7497d4bc Update to 4.4.0 2018-10-09 21:04:29 +00:00
Dmitry Marakasov
71b5d611f9 - Add LICENSE 
- Add NO_ARCH

Approved by:	portmgr blanket
 2018-10-09 09:08:39 +00:00
Yuri Victorovich
df6f1de789 science/nwchem: Update 6.8.1-release-94 -> 6.8.1-release-144 
They fixed the bug that external LDFLAGS weren't used.
 2018-10-09 01:28:07 +00:00
Yuri Victorovich
fa50be6457 science/hypre: Update 2.11.2 -> 2.15.0 
Port changes:
* Move to GitHub
* Add the NOMPI option
* Update WWW
 2018-10-09 01:26:30 +00:00
Yuri Victorovich
f74ad19ff1 science/hypre: Take maintainership 2018-10-08 19:16:50 +00:00
Wen Heping
c5712d2752 - Update to 1.2.0 2018-10-08 12:03:51 +00:00
Yuri Victorovich
a673566123 New port: science/simint: Obara-Saika (OS) method of calculating electron repulsion integrals 2018-10-08 07:52:50 +00:00
Wen Heping
3fc1c8f4a7 - Update to 3.23 
- Pass maintainership to submitter

PR:		232026
Submitted by:	iblis@hs.ntnu.edu.tw
Approved by:	portmgr@(koobs@)
 2018-10-08 02:06:53 +00:00
Yuri Victorovich
5c8ec9d29f New port: science/molgif: Tool to create GIF animations of molecules 2018-10-07 21:54:19 +00:00
Antoine Brodin
95e220d1be Deprecate some GNOME 2 applications 
With hat:	portmgr
 2018-10-07 20:25:16 +00:00
Yuri Victorovich
377565226d biology/tinker: Update 7.1.3 -> 8.4.4; Move to science/ 
Port changes:
* Take maintainership
* Implement the 'benchmarks' target, and stop installing benchmarks
* Add USES=gmake
* Update license
* Change MASTER_SITES and WWW to https
* Silence some commands
 2018-10-07 00:19:22 +00:00
Antoine Brodin
251f571c46 Mark BROKEN: conflicting dependencies 
pkg-static: mpich-3.2.1_1 conflicts with mpich2-1.5_11,5 (installs files into the same place).  Problematic file: /usr/local/bin/mpic++

Reported by:	pkg-fallout
 2018-10-06 21:10:46 +00:00