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* A crystallographic real-space electron-density refinement and optimization ↵Donnie Berkholz2005-12-161-2/+3
| | | | | | | program. (Portage version: 2.0.53) (Unsigned Manifest commit)
* A crystallographic real-space electron-density refinement and optimization ↵Donnie Berkholz2005-12-166-0/+133
| | | | | | program. (Portage version: 2.0.53)
* Thermal ellipsoid plot program for crystal structure illustrations.Donnie Berkholz2005-12-161-1/+3
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Thermal ellipsoid plot program for crystal structure illustrations.Donnie Berkholz2005-12-165-0/+54
| | | | (Portage version: 2.0.53)
* Another crystallography package. This one considers itself a versatile, ↵Donnie Berkholz2005-12-161-2/+3
| | | | | | | SHELX-97 compatible, multipurpose tool. (Portage version: 2.0.53) (Unsigned Manifest commit)
* Another crystallography package. This one considers itself a versatile, ↵Donnie Berkholz2005-12-165-0/+78
| | | | | | SHELX-97 compatible, multipurpose tool. (Portage version: 2.0.53)
* Fix SRC_URI.Donnie Berkholz2005-12-151-2/+2
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Fix SRC_URI.Donnie Berkholz2005-12-152-4/+7
| | | | (Portage version: 2.0.53)
* Fix license. The author informed me by email that it's intended to be freely ↵Donnie Berkholz2005-12-151-2/+2
| | | | | | | distributed, modified and redistributed. (Portage version: 2.0.53) (Unsigned Manifest commit)
* Fix license. The author informed me by email that it's intended to be freely ↵Donnie Berkholz2005-12-152-3/+7
| | | | | | distributed, modified and redistributed. (Portage version: 2.0.53)
* MAID does automatic fitting of protein X-ray crystallography electron ↵Donnie Berkholz2005-12-151-1/+3
| | | | | | | density maps. It can correctly build about 60% of alpha carbons on medium-resolution maps and about 80% on high-resolution maps. (Portage version: 2.0.53) (Unsigned Manifest commit)
* MAID does automatic fitting of protein X-ray crystallography electron ↵Donnie Berkholz2005-12-157-0/+1078
| | | | | | density maps. It can correctly build about 60% of alpha carbons on medium-resolution maps and about 80% on high-resolution maps. (Portage version: 2.0.53)
* Update rasmol script to fall back to xdpyinfo if xwininfo isn't available. ↵Donnie Berkholz2005-12-151-2/+4
| | | | | | | Depend on one of the two. (Portage version: 2.0.53) (Unsigned Manifest commit)
* Update rasmol script to fall back to xdpyinfo if xwininfo isn't available. ↵Donnie Berkholz2005-12-154-3/+87
| | | | | | Depend on one of the two. (Portage version: 2.0.53)
* (#115649) Add rman to modular X deps.Donnie Berkholz2005-12-151-2/+2
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* (#115649) Add rman to modular X deps.Donnie Berkholz2005-12-152-2/+7
| | | | (Portage version: 2.0.53)
* Add modular X dependencies.Donnie Berkholz2005-12-151-3/+3
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Add modular X dependencies.Donnie Berkholz2005-12-152-3/+18
| | | | (Portage version: 2.0.53)
* marked apbs-0.3.2.ebuild as ~x86; changed maintainer to markusle@gentoo.orgMarkus Dittrich2005-12-131-2/+2
| | | | | (Portage version: 2.0.51.22-r3) (Unsigned Manifest commit)
* marked apbs-0.3.2.ebuild as ~x86; changed maintainer to markusle@gentoo.orgMarkus Dittrich2005-12-132-1/+8
| | | | (Portage version: 2.0.51.22-r3)
* Add modular X dependencies.Donnie Berkholz2005-12-121-3/+3
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Add modular X dependencies.Donnie Berkholz2005-12-122-3/+15
| | | | (Portage version: 2.0.53)
* This revision has the TDHF code enabled, which should now work properly with ↵Markus Dittrich2005-12-071-2/+2
| | | | | | | the patched g77 (see bug #114367). (Portage version: 2.0.51.22-r3) (Unsigned Manifest commit)
* This revision has the TDHF code enabled, which should now work properly with ↵Markus Dittrich2005-12-075-1/+277
| | | | | | the patched g77 (see bug #114367). (Portage version: 2.0.51.22-r3)
* Bump. Remove faulty libf2c dep; Add modular X deps.Donnie Berkholz2005-12-061-1/+5
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Bump. Remove faulty libf2c dep; Add modular X deps.Donnie Berkholz2005-12-065-1/+83
| | | | (Portage version: 2.0.53)
* New version. GCC-4 and 64-bit fixes, as well as new libmopac7.hDonnie Berkholz2005-12-061-4/+4
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* New version. GCC-4 and 64-bit fixes, as well as new libmopac7.hDonnie Berkholz2005-12-064-5/+11
| | | | (Portage version: 2.0.53)
* Don't overwrite the actual .int file, copy into ._cfg* for etc-update.Donnie Berkholz2005-12-041-2/+2
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Don't overwrite the actual .int file, copy into ._cfg* for etc-update.Donnie Berkholz2005-12-042-2/+5
| | | | (Portage version: 2.0.53)
* Add hook script, to be run when installing to live host.Donnie Berkholz2005-12-041-1/+2
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Add hook script, to be run when installing to live host.Donnie Berkholz2005-12-042-1/+38
| | | | (Portage version: 2.0.53)
* This new revision installs the rungms wrapper into /usr/bin to avoid that ↵Markus Dittrich2005-12-041-2/+2
| | | | | | | users have to copy it manually and to play well with WebMO. (Portage version: 2.0.51.22-r3) (Unsigned Manifest commit)
* 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. (Portage version: 2.0.51.22-r3)
* Turn 2 patches into a single one with 4 lines of changes.Donnie Berkholz2005-12-041-4/+3
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* Turn 2 patches into a single one with 4 lines of changes.Donnie Berkholz2005-12-045-170/+38
| | | | (Portage version: 2.0.53)
* Add a Web interface to a number of computational chemistry programs. Ones in ↵Donnie Berkholz2005-12-041-3/+3
| | | | | | | 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. (Portage version: 2.0.53) (Unsigned Manifest commit)
* 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. (Portage version: 2.0.53)
* Note that tinker script has hardcoded blackdown in it. This is needed ↵Donnie Berkholz2005-12-031-2/+2
| | | | | | | because java-config's exit codes return 0, even on failure. (Portage version: 2.0.53) (Unsigned Manifest commit)
* Note that tinker script has hardcoded blackdown in it. This is needed ↵Donnie Berkholz2005-12-032-2/+7
| | | | | | because java-config's exit codes return 0, even on failure. (Portage version: 2.0.53)
* (#35945) New molecular mechanics package. Heavily modified ebuild based on ↵Donnie Berkholz2005-12-031-4/+3
| | | | | | | that of Jeremy Warren <jwarren@cheesefoam.dyndns.org>. (Portage version: 2.0.53) (Unsigned Manifest commit)
* (#35945) New molecular mechanics package. Heavily modified ebuild based on ↵Donnie Berkholz2005-12-035-0/+157
| | | | | | that of Jeremy Warren <jwarren@cheesefoam.dyndns.org>. (Portage version: 2.0.53)
* Bumped GAMESS to most recent version and changed ebuild naming to properly ↵Markus Dittrich2005-12-031-2/+2
| | | | | | | reflect the revision number; this fixes bug #114278. Removed old ebuild. (Portage version: 2.0.51.22-r3) (Unsigned Manifest commit)
* 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. (Portage version: 2.0.51.22-r3)
* (#53333) New molecular graphics package for visualizing and analyzing ↵Donnie Berkholz2005-12-031-1/+3
| | | | | | | structures. Based on ebuild by Dirk-Jan Heijs <heijs@phys.rug.nl>, with updates and fixes by me. (Portage version: 2.0.53) (Unsigned Manifest commit)
* (#53333) New molecular graphics package for visualizing and analyzing ↵Donnie Berkholz2005-12-036-0/+100
| | | | | | structures. Based on ebuild by Dirk-Jan Heijs <heijs@phys.rug.nl>, with updates and fixes by me. (Portage version: 2.0.53)
* Fix up modular X deps -- add libXp and libXi, remove libX11 and libXt as ↵Donnie Berkholz2005-12-021-2/+2
| | | | | | | redundant. (Portage version: 2.0.53) (Unsigned Manifest commit)
* Fix up modular X deps -- add libXp and libXi, remove libX11 and libXt as ↵Donnie Berkholz2005-12-022-4/+8
| | | | | | redundant. (Portage version: 2.0.53)
* New GUI front-end for computational chemistry.Donnie Berkholz2005-12-021-1/+3
| | | | | (Portage version: 2.0.53) (Unsigned Manifest commit)
* New GUI front-end for computational chemistry.Donnie Berkholz2005-12-029-0/+159
| | | | (Portage version: 2.0.53)