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Re: [cclib-users] cclib 1.3 optdone boolean/list
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From: Karol L. <kar...@gm...> - 2014-10-01 17:44:49
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Right, that was confusing. It shouls now be more consistent. Plus, I added the examples to the data notes: http://cclib.github.io/data_notes.html#optdone Thanks for raising this issue. Please continue to do so! Best, Karol On Wed, Oct 1, 2014 at 11:29 AM, Johannes Wagner <joh...@h-...> wrote: > Hello Adam and Karol, > glad to hear that the optdone list is planned to be future default. I used > the ccopen argument and works as it should! > Maybe it’s useful to include the argument usage in the optdone ‘parsed > data notes’ on the github page. > Also the ‘parsed data’ still (or already) says optdone is a list whereas > the ‘parsed data notes' says it’s boolean. > > Thank you very much! > > Johannes > > > -- > Dipl. Phys. Johannes Wagner > PhD Student, MBM Group > Heidelberg Institut for Theoretical Studies > HITS gGmbH > Schloß-Wolfsbrunnenweg 35 > 69118 Heidelberg > Germany > > phone: +49-6221-533254 > fax: +49 6221 533298 > email: joh...@h-... > > http://www.h-its.org > _________________________________________________ > > Amtsgericht Mannheim / HRB 337446 > Managing Directors: > Dr. h.c. Klaus Tschira > Prof. Dr.-Ing. Andreas Reuter > > On Sep 30, 2014, at 8:10 PM, Karol Langner <kar...@gm...> > wrote: > > I would just add that the option is available to ccget, too. See here for > code: > https://github.com/cclib/cclib/issues/122#issuecomment-57356881 > > On Tue, Sep 30, 2014 at 12:06 PM, Johannes Wagner < > joh...@h-...> wrote: > >> Hello together, >> don’t know if this mailing list is dead since the move to github.io… >> >> I wanted to update from 1.2 to 1.3, but found the issue with the new >> optdone set as boolean. Is there a way to maintain the old optdone list? On >> http://cclib.github.io/ I couldn’t find any hint. I also wonder why it’s >> changed in the first place... >> >> I would like to write out the optimized energy and the coordinates as xyz >> file. The old optdone list this made this quite easy to handle with >> atomcoords[optdone] and scfenergies[optdone]. The boolean version of course >> can be made to work the same way, but I have to use if conditions and then >> take the last scfenergies and atomcoords and also modify all my scripts >> using cclib. >> >> Thanks for any answer! >> >> cheers, Johannes >> >> -- >> Dipl. Phys. Johannes Wagner >> PhD Student, MBM Group >> Heidelberg Institut for Theoretical Studies >> HITS gGmbH >> Schloß-Wolfsbrunnenweg 35 >> 69118 Heidelberg >> Germany >> >> phone: +49-6221-533254 >> fax: +49 6221 533298 >> email: joh...@h-... >> >> http://www.h-its.org >> _________________________________________________ >> >> Amtsgericht Mannheim / HRB 337446 >> Managing Directors: >> Dr. h.c. Klaus Tschira >> Prof. Dr.-Ing. Andreas Reuter >> >> >> >> ------------------------------------------------------------------------------ >> Meet PCI DSS 3.0 Compliance Requirements with EventLog Analyzer >> Achieve PCI DSS 3.0 Compliant Status with Out-of-the-box PCI DSS Reports >> Are you Audit-Ready for PCI DSS 3.0 Compliance? Download White paper >> Comply to PCI DSS 3.0 Requirement 10 and 11.5 with EventLog Analyzer >> >> http://pubads.g.doubleclick.net/gampad/clk?id=154622311&iu=/4140/ostg.clktrk >> _______________________________________________ >> cclib-users mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-users >> >> > > |
