105901 2005-09-13 16:37 0000 sci-chemistry/gamess (new package) 2005-09-19 19:21:25 0000 1 1 1 Unclassified Gentoo Linux Ebuilds unspecified All Linux RESOLVED FIXED http://www.msg.ameslab.gov/GAMESS/GAMESS.html P2 enhancement --- 1 markusle@gentoo.org ribosome@gentoo.org markusle@gentoo.org sci@gentoo.org markusle@gentoo.org 2005-09-13 16:37:14 0000 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. markusle@gentoo.org 2005-09-13 16:38:45 0000 Created an attachment (id=68403) gamess-05272005.ebuild markusle@gentoo.org 2005-09-13 16:39:33 0000 Created an attachment (id=68404) patch for main compile script markusle@gentoo.org 2005-09-13 16:40:38 0000 Created an attachment (id=68405) patch for file specific compile script markusle@gentoo.org 2005-09-13 16:41:32 0000 Created an attachment (id=68406) patch for linker script markusle@gentoo.org 2005-09-13 16:42:22 0000 Created an attachment (id=68407) patch for TCP/IP socket code compile script markusle@gentoo.org 2005-09-13 16:43:01 0000 Created an attachment (id=68408) patch to enable ssh instead of rsh markusle@gentoo.org 2005-09-13 16:43:42 0000 Created an attachment (id=68409) patch to make test-file script run out of the box markusle@gentoo.org 2005-09-13 16:45:10 0000 Created an attachment (id=68410) patch for executable wrapper script markusle@gentoo.org 2005-09-13 18:40:49 0000 Created an attachment (id=68419) GAMESS license GAMESS is licensed under its own license. markusle@gentoo.org 2005-09-13 18:51:47 0000 (From update of attachment 68419) 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. markusle@gentoo.org 2005-09-13 18:54:16 0000 Created an attachment (id=68420) properly formated GAMESS license Sorry for the mess and please disregard the previous post. I accidentally pressed the wrong button :( ribosome@gentoo.org 2005-09-19 19:21:25 0000 In Portage. Many thanks for your work, Markus. 68403 2005-09-13 16:38 0000 gamess-05272005.ebuild gamess-05272005.ebuild text/plain IyBDb3B5cmlnaHQgMTk5OS0yMDA1IEdlbnRvbyBGb3VuZGF0aW9uCiMgRGlzdHJpYnV0ZWQgdW5k ZXIgdGhlIHRlcm1zIG9mIHRoZSBHTlUgR2VuZXJhbCBQdWJsaWMgTGljZW5zZSB2MgojICRIZWFk ZXI6ICQKCmluaGVyaXQgZXV0aWxzIHRvb2xjaGFpbi1mdW5jcyBmb3J0cmFuCgpERVNDUklQVElP Tj0iQSBwb3dlcmZ1bCBxdWFudHVtIGNoZW1pc3RyeSBwYWNrYWdlLCBtYWludGFpbmVkCmFuZCBk ZXZlbG9wcGVkIGJ5IHRoZSBHb3Jkb24gcmVzZWFyY2ggZ3JvdXAgYXQgSW93YSBTdGF0ZSAKVW5p dmVyc2l0eSIKTElDRU5TRT0iZ2FtZXNzIgoKSE9NRVBBR0U9Imh0dHA6Ly93d3cubXNnLmFtZXNs YWIuZ292L0dBTUVTUy9HQU1FU1MuaHRtbCIKR0FNRVNTX0RPV05MT0FEPSJodHRwOi8vd3d3Lm1z Zy5hbWVzbGFiLmdvdi9HQU1FU1MvTGljZW5zZV9BZ3JlZW1lbnQuaHRtbCIKU1JDX1VSST0iJHtQ Tn0tY3VycmVudC50YXIuZ3oiClJFU1RSSUNUPSJmZXRjaCIKClNMT1Q9IjAiCktFWVdPUkRTPSJ+ eDg2IgpJVVNFPSJpZmMgaGFyZGVuZWQgYmxhcyIKCkRFUEVORD0iYXBwLXNoZWxscy90Y3NoCiAg ICBpZmM/ICggPj1kZXYtbGFuZy9pZmMtOC4xICkKCWhhcmRlbmVkPyAoIHN5cy1hcHBzL3BheGN0 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