Bugzilla Bug 105901

Hi,

Attached is an ebuild for the quantum chemistry package GAMESS.
GAMESS is a very popular and powerful quantum chemistry code that 
is widely used in the computational chemistry community. 

Also attached are 7 very small patches for the GAMESS specific
build scripts and wrappers to run the executable.

The ebuild should probably go into sci-chemistry.

GAMESS currently only compiles on x86. 
amd64 + gcc look problematic at the moment and according to personal
experience, posts on the mailing lists, and AMD, support for amd64 will
likely have to wait for >=gcc-4.1.

Created an attachment (id=68403) [details]
gamess-05272005.ebuild

Created an attachment (id=68404) [details]
patch for main compile script

Created an attachment (id=68405) [details]
patch for file specific compile script

Created an attachment (id=68406) [details]
patch for linker script

Created an attachment (id=68407) [details]
patch for TCP/IP socket code compile script

Created an attachment (id=68408) [details]
patch to enable ssh instead of rsh

Created an attachment (id=68409) [details]
patch to make test-file script run out of the box

Created an attachment (id=68410) [details]
patch for executable wrapper script 

Created an attachment (id=68419) [details]
GAMESS license

GAMESS is licensed under its own license.

(From update of attachment 68419 [details])
GAMESS User License Agreement

All GAMESS requestors MUST agree to the following license aggrement 
which covers all versions of GAMESS (source code, and binaries for Windows, 
Macintosh and ChemOffice). With regard to the ab initio quantum chemistry 
code GAMESS, together with its associated graphics and utility programs, 
with which you have supplied me a copy, I agree to the following conditions:

1. I will not supply a copy of the code to anyone outside my institution or 
corporation for any reason whatsoever. Instead, I will refer any requests for 
copies of the program to you at ISUQCG. This in no way limits my making of 
copies of the code for backup purposes, or for running on more than one 
computer system at my institution or home.

2. I understand that copyright or ownership rights to GAMESS are retained by 
ISUQCG and contributors to the GAMESS package. I will not incorporate any part 
of GAMESS into any other program system, either for sale or for non-profit 
distribution, without written permission from ISUQCG,

3. I understand that no large program such as GAMESS can be considered to be 
bug free, and accordingly the ISUQCG supplies the GAMESS software on an "as is" 
basis, with no additional responsibility or liability,

4. If results obtained with GAMESS are published in the scientific literature,
I will 
reference the program from the article M.W.Schmidt, K.K.Baldridge, J.A.Boatz, 
S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, 
T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993). 
Using specific methods included in GAMESS may require citing additional
articles, 
as described in the manual. I agree to honor the request to cite additional 
papers, as appropriate.

5. This license is considered a "Research Group" license. Thus anyone directly 
associated with your research group is covered by the license and may share
your 
copy of GAMESS on all of your group's computer resources.

Created an attachment (id=68420) [details]
properly formated GAMESS license

Sorry for the mess and please disregard the previous post. I accidentally
pressed the wrong button :(

In Portage. Many thanks for your work, Markus.