From: Fabian D. <Fab...@wa...> - 2003-09-29 18:26:22
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Hello, it seems that the abinit reader is broken. Should it be implemented directly in CDK? Fabian -- Fabian Dortu <Fab...@wa...> |
From: E.L. W. (Egon) <eg...@sc...> - 2003-09-29 19:56:13
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On Monday 29 September 2003 20:27, Fabian Dortu wrote: > it seems that the abinit reader is broken. Should it be implemented > directly in CDK? Yes, that would be great. How is it broken btw, in HEAD you mean? Or in b6 too? I've been opening most test files now and then, and did not see strange things... Another thing, could you make a CML file with the latest version? Some time ago I sent in a patch that should fix CML output in ABINIT, but never got around to really compiling the source code... Egon -- PhD Molecular Representation in Chemometrics Laboratory of Analytical Chemistry http://www-cac.sci.kun.nl/people/egonw.html |
From: Fabian D. <Fab...@wa...> - 2003-09-30 18:16:27
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On Mon, 2003-09-29 at 21:57, E.L. Willighagen (Egon) wrote: > On Monday 29 September 2003 20:27, Fabian Dortu wrote: > > it seems that the abinit reader is broken. Should it be implemented > > directly in CDK? > > Yes, that would be great. How is it broken btw, in HEAD you mean? > Or in b6 too? I've been opening most test files now and then, and did > not see strange things... It's only in HEAD. I get "Error reading input:org.openscience.cdk.exception.CDKException: This Reader has not been implemented yet. Don't use it". > > Another thing, could you make a CML file with the latest version? Some time > ago I sent in a patch that should fix CML output in ABINIT, but never got > around to really compiling the source code... There are some binaries for version 4.2.1. I will generate some CML outputs... > > Egon -- Fabian Dortu <Fab...@wa...> |
From: Miguel H. <mi...@ho...> - 2003-09-30 18:54:37
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>> Yes, that would be great. How is it broken btw, in HEAD you mean? Or >> in b6 too? I've been opening most test files now and then, and did not >> see strange things... > > > It's only in HEAD. I get "Error reading > input:org.openscience.cdk.exception.CDKException: This Reader has not > been implemented yet. Don't use it". If it has not been ported to CDK then you need to tell Jmol to use its own reader: ./jmol -Dmodel=jmol {pathname} Miguel |