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* A crystallographic real-space electron-density refinement and optimization ↵Donnie Berkholz2005-12-166-0/+134
| | | | | | program. Package-Manager: portage-2.0.53
* Thermal ellipsoid plot program for crystal structure illustrations.Donnie Berkholz2005-12-164-0/+52
| | | | Package-Manager: portage-2.0.53
* Another crystallography package. This one considers itself a versatile, ↵Donnie Berkholz2005-12-166-0/+83
| | | | | | SHELX-97 compatible, multipurpose tool. Package-Manager: portage-2.0.53
* Fix SRC_URI.Donnie Berkholz2005-12-153-6/+9
| | | | Package-Manager: portage-2.0.53
* Fix license. The author informed me by email that it's intended to be freely ↵Donnie Berkholz2005-12-153-5/+9
| | | | | | distributed, modified and redistributed. Package-Manager: portage-2.0.53
* MAID does automatic fitting of protein X-ray crystallography electron ↵Donnie Berkholz2005-12-157-0/+1080
| | | | | | density maps. It can correctly build about 60% of alpha carbons on medium-resolution maps and about 80% on high-resolution maps. Package-Manager: portage-2.0.53
* Update rasmol script to fall back to xdpyinfo if xwininfo isn't available. ↵Donnie Berkholz2005-12-155-5/+91
| | | | | | Depend on one of the two. Package-Manager: portage-2.0.53
* (#115649) Add rman to modular X deps.Donnie Berkholz2005-12-153-4/+9
| | | | Package-Manager: portage-2.0.53
* Add modular X dependencies.Donnie Berkholz2005-12-153-6/+21
| | | | Package-Manager: portage-2.0.53
* marked apbs-0.3.2.ebuild as ~x86; changed maintainer to markusle@gentoo.orgMarkus Dittrich2005-12-133-3/+10
| | | | Package-Manager: portage-2.0.51.22-r3
* Add modular X dependencies.Donnie Berkholz2005-12-123-6/+18
| | | | Package-Manager: portage-2.0.53
* This revision has the TDHF code enabled, which should now work properly with ↵Markus Dittrich2005-12-075-2/+278
| | | | | | the patched g77 (see bug #114367). Package-Manager: portage-2.0.51.22-r3
* Bump. Remove faulty libf2c dep; Add modular X deps.Donnie Berkholz2005-12-066-2/+88
| | | | Package-Manager: portage-2.0.53
* New version. GCC-4 and 64-bit fixes, as well as new libmopac7.hDonnie Berkholz2005-12-065-9/+15
| | | | Package-Manager: portage-2.0.53
* Don't overwrite the actual .int file, copy into ._cfg* for etc-update.Donnie Berkholz2005-12-043-4/+7
| | | | Package-Manager: portage-2.0.53
* Add hook script, to be run when installing to live host.Donnie Berkholz2005-12-043-2/+40
| | | | Package-Manager: portage-2.0.53
* This new revision installs the rungms wrapper into /usr/bin to avoid that ↵Markus Dittrich2005-12-046-2/+301
| | | | | | users have to copy it manually and to play well with WebMO. Package-Manager: portage-2.0.51.22-r3
* Turn 2 patches into a single one with 4 lines of changes.Donnie Berkholz2005-12-046-174/+41
| | | | Package-Manager: portage-2.0.53
* Add a Web interface to a number of computational chemistry programs. Ones in ↵Donnie Berkholz2005-12-049-0/+401
| | | | | | portage include mopac7, gamess and tinker. Also works for Gaussian, NWChem, QChem, Molpro, etc. What needs work: reinstallations without screwing the old configuration, and the reconfig script so editing globals.int isn't required. Package-Manager: portage-2.0.53
* Note that tinker script has hardcoded blackdown in it. This is needed ↵Donnie Berkholz2005-12-033-4/+9
| | | | | | because java-config's exit codes return 0, even on failure. Package-Manager: portage-2.0.53
* (#35945) New molecular mechanics package. Heavily modified ebuild based on ↵Donnie Berkholz2005-12-035-0/+156
| | | | | | that of Jeremy Warren <jwarren@cheesefoam.dyndns.org>. Package-Manager: portage-2.0.53
* Bumped GAMESS to most recent version and changed ebuild naming to properly ↵Markus Dittrich2005-12-036-27/+45
| | | | | | reflect the revision number; this fixes bug #114278. Removed old ebuild. Package-Manager: portage-2.0.51.22-r3
* (#53333) New molecular graphics package for visualizing and analyzing ↵Donnie Berkholz2005-12-036-0/+102
| | | | | | structures. Based on ebuild by Dirk-Jan Heijs <heijs@phys.rug.nl>, with updates and fixes by me. Package-Manager: portage-2.0.53
* Fix up modular X deps -- add libXp and libXi, remove libX11 and libXt as ↵Donnie Berkholz2005-12-023-6/+10
| | | | | | redundant. Package-Manager: portage-2.0.53
* New GUI front-end for computational chemistry.Donnie Berkholz2005-12-029-0/+161
| | | | Package-Manager: portage-2.0.53
* Moved to sci-libs.Donnie Berkholz2005-12-025-58/+0
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* libghemical moved from sci-chemistry to sci-libs.Donnie Berkholz2005-12-023-12/+15
| | | | Package-Manager: portage-2.0.53
* New molecular graphics package. GLUT license is for files/glutbitmap.h.Donnie Berkholz2005-11-217-0/+181
| | | | Package-Manager: portage-2.0.53_rc7
* Reworked install process to avoid sandbox violations. This fixes bug #113056Markus Dittrich2005-11-203-10/+9
| | | | Package-Manager: portage-2.0.51.22-r3
* Added italian metadata description. Bug #101730.Diego Elio Pettenò2005-11-201-0/+3
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* New version with lots of bugfixesMarkus Dittrich2005-11-205-4/+125
| | | | Package-Manager: portage-2.0.51.22-r3
* Improved wrapper scriptOlivier Fisette2005-11-156-2/+96
| | | | Package-Manager: portage-2.0.51.22-r3
* Changed charm dependency to sys-cluster/charm since charm has moved from ↵Markus Dittrich2005-11-104-6/+15
| | | | | | sci-libs/charm to sys-cluster/charm Package-Manager: portage-2.0.51.22-r3
* marked gamess-05272005.ebuild as ~x86Markus Dittrich2005-11-082-2/+5
| | | | Package-Manager: portage-2.0.51.22-r3
* Changed maintainter to markusle@gentoo.orgMarkus Dittrich2005-11-032-3/+3
| | | | Package-Manager: portage-2.0.51.22-r3
* Remove depend on \!<app-text/ghostscript-7.07.1-r2 because we no longer have ↵Stefan Schweizer2005-11-023-16/+9
| | | | | | such an old ghostscript Package-Manager: portage-2.0.53_rc7
* Initial importOlivier Fisette2005-10-205-0/+81
| | | | Package-Manager: portage-2.0.51.22-r3
* New versionOlivier Fisette2005-10-204-13/+57
| | | | Package-Manager: portage-2.0.51.22-r3
* New version. Removing obsolete version.Olivier Fisette2005-10-185-28/+41
| | | | Package-Manager: portage-2.0.51.22-r3
* (#109184) Bump. Main change in ebuild is adding a check for fftw built w/ ↵Donnie Berkholz2005-10-144-5/+88
| | | | | | mpi if trying to build w/ mpi. One of the more interesting upstream changes is the addition of x86-64 and ia64 assembly. Package-Manager: portage-2.0.53_rc5
* Japanese category metadata.xml translation. Thanks goes to Yoshino for the ↵Chris White2005-10-091-0/+4
| | | | translation.
* Initial import (bug #108033)Olivier Fisette2005-10-059-0/+317
| | | | Package-Manager: portage-2.0.51.22-r2
* trim whitespaceSven Wegener2005-09-202-7/+7
| | | | Package-Manager: portage-2.0.52-r1
* Getting rid of gtk1 support (bug #106560)Patrick Kursawe2005-09-204-2/+79
| | | | Package-Manager: portage-2.0.51.22-r2
* Initial import (fixes bug #105901).Olivier Fisette2005-09-2012-0/+452
| | | | Package-Manager: portage-2.0.51.22-r2
* Improving KDE detection, bug #105955Patrick Kursawe2005-09-164-38/+25
| | | | Package-Manager: portage-2.0.51.22-r2
* Ebuild clean-up. Removed useless installation log files.Olivier Fisette2005-08-314-17/+26
| | | | Package-Manager: portage-2.0.51.22-r2
* Fixed email address in ChangeLog.Marcus D. Hanwell2005-08-272-6/+6
| | | | Package-Manager: portage-2.0.51.22-r2
* Changed dependency from kdebase to kdelibs and kdesdk-misc (and ↵Olivier Fisette2005-08-203-5/+10
| | | | | | corresponding meta-packages) (see bug #83058). Package-Manager: portage-2.0.51.22-r2
* Removed old version. Fixed typo in .desktop file, closes bug 97202.Marcus D. Hanwell2005-08-195-46/+15
| | | | Package-Manager: portage-2.0.51.22-r2