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...
Created attachment 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.
Created attachment 93102 [details] molden-4.4.ebuild molden-4.4.ebuild
Created attachment 93103 [details, diff] molden-4.4-gfortran-patch.patch
Try this ebuild and patch.
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.
I've just bumped molden to version 4.4 in portage cvs. I hope it works for everybody! Best, Markus
