138642 2006-06-30 17:04 0000 version bump needed for sci-chemistry/molden to 4.4 2006-10-02 18:51:46 0000 1 1 1 Unclassified Gentoo Linux Ebuilds unspecified All Linux RESOLVED FIXED http://www.cmbi.ru.nl/molden/molden.html P2 enhancement --- 1 seyton55@hotmail.com sci-chemistry@gentoo.org je_fro@gentoo.org seyton55@hotmail.com 2006-06-30 17:04:01 0000 There seems to be an error in the 4.3 version of molden that does not allow it to correctly read GAMESS-US (newest version, 2006-02-22) output files. Version of GAMESS was installed using version in portage and tested with all tests passing using newly included checktst script ;). The problem is specifically that 4.3 gives this error when loading a GAMESS-US output file ERROR reading GAMESS Basis set! ERROR reading GAMESS output file! I have even tried this with the 4.3 binary that can be downloaded with the same results. This error does not appear with the 4.4 binary and so must be an error with molden itself not the ebuild etc... but because 4.4 is out I will not submit a bug report to the molden devs unless it is decided that a version bump is to 4.4 is not needed or some such... seyton55@hotmail.com 2006-06-30 17:13:21 0000 Created an attachment (id=90578) GAMESS output file Here is an example of a simple output that will not load properly in 4.3. Just to be clear the error makes it so the "Dens. Mode" button is greyed out -> cannot view electron densities/orbitals. je_fro@gentoo.org 2006-07-30 23:41:33 0000 Created an attachment (id=93102) molden-4.4.ebuild molden-4.4.ebuild je_fro@gentoo.org 2006-07-30 23:42:05 0000 Created an attachment (id=93103) molden-4.4-gfortran-patch.patch je_fro@gentoo.org 2006-07-30 23:43:20 0000 Try this ebuild and patch. Toon.Verstraelen@UGent.be 2006-10-02 03:13:16 0000 Hi, thanks for the ebuild. It works fine here on my x86 box. I think it is safe to add this ebuild to the portage tree with the ~x86 keyword. markusle@gentoo.org 2006-10-02 18:51:46 0000 I've just bumped molden to version 4.4 in portage cvs. I hope it works for everybody! 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