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Bug#: 138642
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Status: RESOLVED
Resolution: FIXED
Assigned To: Gentoo Chemistry-Related Packages <sci-chemistry@gentoo.org>
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Reporter: William Ames <seyton55@hotmail.com>
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Filename Description Type Creator Created Size Actions
H2O.log GAMESS output file application/octet-stream William Ames 2006-06-30 17:13 0000 76.42 KB Details
molden-4.4.ebuild molden-4.4.ebuild text/plain Jeffrey Gardner 2006-07-30 23:41 0000 1.74 KB Details
molden-4.4-gfortran-patch.patch molden-4.4-gfortran-patch.patch patch Jeffrey Gardner 2006-07-30 23:42 0000 1018 bytes Details | Diff
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Bug 138642 depends on: Show dependency tree
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Description:   Opened: 2006-06-30 17:04 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...

------- Comment #1 From William Ames 2006-06-30 17:13:21 0000 ------- 
Created an attachment (id=90578) [details]
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.

------- Comment #2 From Jeffrey Gardner 2006-07-30 23:41:33 0000 ------- 
Created an attachment (id=93102) [details]
molden-4.4.ebuild

molden-4.4.ebuild

------- Comment #3 From Jeffrey Gardner 2006-07-30 23:42:05 0000 ------- 
Created an attachment (id=93103) [details]
molden-4.4-gfortran-patch.patch

------- Comment #4 From Jeffrey Gardner 2006-07-30 23:43:20 0000 ------- 
Try this ebuild and patch.

------- Comment #5 From Toon Verstraelen 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.

------- Comment #6 From Markus Dittrich 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!

Best,
Markus
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