Dear Dr. Willighagen: Thank you (Dank U) for the quick reply, and please accept my apology about sending the big-sized e-mail (70KB). (I might have overlooked the warning about the e-mail size limitation (< 40KB).)
From: "E.L. Willighagen" <[EMAIL PROTECTED]> Subject: Re: [Jmol-users] Jmol can accept ABINIT v.4.x.x outputs ? Date: Wed, 15 Oct 2003 10:08:31 +0200 Message-ID: <[EMAIL PROTECTED]> > On Wednesday 15 October 2003 09:40, Masayoshi Mikami wrote: > > I have confirmed that the latest Jmol v.8 > > now accepts *_CML.xml format (CML files for solids) > > used in ABINIT ( http://www.abinit.org/ ). > > ABINITioners will appreciate the feature very much. > > About the files you attached: may we put these in Jmol CVS, and distribute > them? In addition, could you also send the output in CML format, so that > I can add that one too to CVS? Yes, please distribute them. They are typical reference outputs archived in the tar.gz balls which are freely available. For the CML input files that I tried, they can be found at the following URL: http://www.abinit.org/ABINIT/Tests/Test_v3/ Kindly notice t68.in_CML.xml, t69a.in_CML.xml, and t69b.in_CML.xml. > > Now I have noticed that the Jmol can accept > > the output format of v.3.x.x only, not of v.4.x.x. > > Thanx for the diff! That is very useful. I've filed a bug for this as Jmol's > SourceForge website. Thank you (Dank U) ! > > I will enclose an example taken from ~ABINIT/Test_v4/Refs/t01.out; > > the other reference outputs are available in the ABINIT tar.gz > > ball as ~ABINIT/Test*/Refs/* (here "~ABINIT" denotes the location > > where the archive is extracted). > > The diff file (diff t01.out of v.3.4.6 and that of v.4.2.2) is > > cited below. For your reference, the t01.out files of the both > > version are attached. > > > > Any remedies would be highly appreciated to treat v.4.x.x > > outputs with Jmol. > > The problem will be looked at. > > Egon > > -- > [EMAIL PROTECTED] > PhD on Molecular Representation in Chemometrics > Nijmegen University > http://www.cac.sci.kun.nl/people/egonw/ > GPG: 1024D/D6336BA6 I remain grateful. Yours truly (Hartelijke groeten), Masayoshi Mikami ------------------------------------------------------- This SF.net email is sponsored by: SF.net Giveback Program. SourceForge.net hosts over 70,000 Open Source Projects. See the people who have HELPED US provide better services: Click here: http://sourceforge.net/supporters.php _______________________________________________ Jmol-users mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-users
