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* Manual Manifest commit.Sven Wegener2005-12-241-1/+10
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* removed from package.mask and marked ~x86. Added app-shells/tcsh as ↵Markus Dittrich2005-12-223-8/+14
| | | | | | alternative to app-shells/csh in DEPEND. Package-Manager: portage-2.1_pre1
* An application for processing and curation of macromolecular structure data.Donnie Berkholz2005-12-208-0/+419
| | | | Package-Manager: portage-2.1_pre1
* Add a fixed version; works with other RCSB apps and libraries.Donnie Berkholz2005-12-209-356/+394
| | | | Package-Manager: portage-2.1_pre1
* Extract lots of information from Protein Data Bank files.Donnie Berkholz2005-12-207-4/+298
| | | | Package-Manager: portage-2.1_pre1
* New package providing rapid, accurate and fully automated calculation of ↵Donnie Berkholz2005-12-205-0/+76
| | | | | | pathways leading from buried cavities to outside solvent in static and dynamic protein structures. Also has a neat PyMol plugin. Package-Manager: portage-2.1_pre1
* virtual/glut, not media-libs/glut.Donnie Berkholz2005-12-193-11/+14
| | | | Package-Manager: portage-2.1_pre1
* Remove commented-out sections.Donnie Berkholz2005-12-193-15/+8
| | | | Package-Manager: portage-2.0.53
* Add a set of tools used by the PDB for processing and checking structure data.Donnie Berkholz2005-12-196-0/+391
| | | | Package-Manager: portage-2.0.53
* Prefer RESTRICT=mirror over nomirror, as portage code does.Donnie Berkholz2005-12-183-5/+8
| | | | Package-Manager: portage-2.0.53
* We can't mirror this.Donnie Berkholz2005-12-183-4/+8
| | | | Package-Manager: portage-2.0.53
* A new graphical NMR assignment and integration program for proteins, nucleic ↵Donnie Berkholz2005-12-186-0/+371
| | | | | | acids, and other polymers. Very strange build system; takes lots of hacking and tweaking to get working. Doesn't work with python-2.4, only 2.3. Package-Manager: portage-2.0.53
* New electrostatic potential package: Macroscopic Electrostatics with Atomic ↵Donnie Berkholz2005-12-176-0/+128
| | | | | | Detail. Package-Manager: portage-2.0.53
* 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