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From: Adam T. <a-t...@st...> - 2009-08-31 16:41:08
|
Hi Jonas, GaussSum and QMForge are complimentary. I started QMForge (then PyMOlyze) before Noel contact me about working on a common parsing library (ie. cclib), so it does things that I need on a pretty regular basis. These include: 1) Population analyses (Mulliken, C-squared) on user-defined fragments 2) Simple cartesian editor to align structures after a geometry optimization 3) Fragment analyses similar to ADF (not all spin configs are supported) I mainly use GaussSum for the following: 1) Monitor SCF and Geometry convergences (when molden is misbehaving) 2) Simulating spectra from TD-DFT (UV/Vis) or Frequency calculations (IR/Raman) Hope that answers your questions, Adam On Aug 29, 2009, at 6:26 PM, Jonas Baltrusaitis wrote: > Just out of curiosity, what;s the difference between QMForge and > Gaussum? Is there any? > > Jonas > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 > 30-Day > trial. Simplify your report design, integration and deployment - and > focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel |
|
From: Jonas B. <jas...@ya...> - 2009-08-30 01:26:13
|
Just out of curiosity, what;s the difference between QMForge and Gaussum? Is there any?
Jonas
|
|
From: Jonas B. <jas...@ya...> - 2009-08-30 01:25:22
|
Uhm... Would you gents be able to parse me a nice graph of bond or dihedral scan created by Turbomole? Probably Gaussum would be able to display it nicelySee below The trick is that it prints only coords but doesn;t print what has been scanned (bond, angle, dihedral) so there should be a way to add that on the x axis manually Jonas 40 Energy = -1176.7013305840 O -5.1893527 -0.0327769 -1.4851933 0.00 -0.0000000 -0.0000000 -0.0000000 O -3.9288522 -0.0272882 2.9307797 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.1549531 -0.0060382 -2.1207164 0.00 -0.0000000 -0.0000000 -0.0000000 N -0.6696783 -0.0359589 -0.4599501 0.00 -0.0000000 -0.0000000 -0.0000000 N -4.5289602 0.0263674 0.7245795 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.2505473 0.0033429 1.3894428 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.7007660 0.0291411 -3.4761218 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9813278 0.0078647 -4.1116565 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2091897 0.8338020 -3.5954941 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2708332 -0.7329083 -3.6107414 0.00 -0.0000000 -0.0000000 -0.0000000 C -0.8611623 -0.0497588 -1.7816895 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.1676269 -0.0860310 -2.4009432 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.9279834 0.0093340 0.0569414 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.8736669 0.0296252 -0.9340390 0.00 -0.0000000 -0.0000000 -0.0000000 C -4.2833529 0.0095369 -0.6695715 0.00 -0.0000000 -0.0000000 -0.0000000 C -5.9354908 0.0258432 1.1561661 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.1890219 -0.8616781 1.4228679 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.4945519 0.3121443 0.4305190 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.0432909 0.6246734 1.8993570 0.00 -0.0000000 -0.0000000 -0.0000000 C -3.5826753 0.0002153 1.7619755 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.1939661 -0.0293333 2.4085544 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6060709 -0.7682152 2.2344107 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.5895310 -0.1322717 3.2769260 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6946108 0.7909526 2.3785453 0.00 -0.0000000 -0.0000000 -0.0000000 O 1.7206324 0.0231590 0.6242479 0.00 -0.0000000 -0.0000000 -0.0000000 H 0.1497349 -0.0157228 -0.0882621 0.00 -0.0000000 -0.0000000 -0.0000000 O 2.4025764 0.0277918 -1.5049132 0.00 -0.0000000 -0.0000000 -0.0000000 O 4.9266361 -0.0183149 -2.0294722 0.00 -0.0000000 -0.0000000 -0.0000000 H 4.1219080 -0.0403737 -2.1915931 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.0418948 0.0054958 0.2242586 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.1152105 -0.0036144 -0.6907115 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.3068828 0.0127095 1.5993893 0.00 -0.0000000 -0.0000000 -0.0000000 H 3.6002320 0.0103805 2.2040496 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.4266558 -0.0174035 -0.2094254 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.1406335 -0.0342546 -0.8040629 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.6108688 0.0210822 2.0674764 0.00 -0.0000000 -0.0000000 -0.0000000 H 5.7843496 0.0441121 2.9812162 0.00 -0.0000000 -0.0000000 -0.0000000 C 2.6511243 0.0171610 -0.2937981 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.6580147 -0.0040686 1.1508196 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.5337344 -0.0132532 1.4619721 0.00 -0.0000000 -0.0000000 -0.0000000 40 Energy = -1176.7148499420 O -5.1894908 -0.0327815 -1.4852559 0.00 -0.0000000 -0.0000000 -0.0000000 O -3.9289903 -0.0272906 2.9307171 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.1550912 -0.0060427 -2.1207790 0.00 -0.0000000 -0.0000000 -0.0000000 N -0.6698164 -0.0359626 -0.4600127 0.00 -0.0000000 -0.0000000 -0.0000000 N -4.5290982 0.0263639 0.7245169 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.2506854 0.0033399 1.3893802 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.7009040 0.0291359 -3.4761845 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9814659 0.0078593 -4.1117191 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2093278 0.8337967 -3.5955571 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2709712 -0.7329137 -3.6108036 0.00 -0.0000000 -0.0000000 -0.0000000 C -0.8613004 -0.0497631 -1.7817521 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.1677649 -0.0860355 -2.4010058 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.9281215 0.0093304 0.0568788 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.8738050 0.0296211 -0.9341016 0.00 -0.0000000 -0.0000000 -0.0000000 C -4.2834910 0.0095328 -0.6696341 0.00 -0.0000000 -0.0000000 -0.0000000 C -5.9356289 0.0258397 1.1561035 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.1891599 -0.8616814 1.4228056 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.4946900 0.3121405 0.4304563 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.0434291 0.6246702 1.8992941 0.00 -0.0000000 -0.0000000 -0.0000000 C -3.5828134 0.0002124 1.7619129 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.1941041 -0.0293358 2.4084918 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6062089 -0.7682176 2.2343484 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.5896691 -0.1322738 3.2768634 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6947490 0.7909502 2.3784823 0.00 -0.0000000 -0.0000000 -0.0000000 O 1.7204943 0.0231560 0.6241853 0.00 -0.0000000 -0.0000000 -0.0000000 H 0.1951198 -0.0146020 -0.0676754 0.00 -0.0000000 -0.0000000 -0.0000000 O 2.4024383 0.0277879 -1.5049758 0.00 -0.0000000 -0.0000000 -0.0000000 O 4.9264980 -0.0183188 -2.0295349 0.00 -0.0000000 -0.0000000 -0.0000000 H 4.1217699 -0.0403777 -2.1916558 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.0417568 0.0054929 0.2241960 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.1150724 -0.0036176 -0.6907742 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.3067447 0.0127073 1.5993267 0.00 -0.0000000 -0.0000000 -0.0000000 H 3.6000939 0.0103785 2.2039869 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.4265177 -0.0174064 -0.2094881 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.1404954 -0.0342577 -0.8041255 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.6107307 0.0210802 2.0674138 0.00 -0.0000000 -0.0000000 -0.0000000 H 5.7842115 0.0441106 2.9811536 0.00 -0.0000000 -0.0000000 -0.0000000 C 2.6509863 0.0171577 -0.2938608 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.6578766 -0.0040708 1.1507570 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.5335963 -0.0132552 1.4619094 0.00 -0.0000000 -0.0000000 -0.0000000 40 Energy = -1176.7230976330 O -5.1896295 -0.0327859 -1.4853163 0.00 -0.0000000 -0.0000000 -0.0000000 O -3.9291270 -0.0272932 2.9306562 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.1552302 -0.0060472 -2.1208407 0.00 -0.0000000 -0.0000000 -0.0000000 N -0.6699547 -0.0359663 -0.4600750 0.00 -0.0000000 -0.0000000 -0.0000000 N -4.5292360 0.0263604 0.7244562 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.2508229 0.0033368 1.3893185 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.7010437 0.0291309 -3.4762459 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9816058 0.0078541 -4.1117809 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2094676 0.8337916 -3.5956186 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2711108 -0.7329188 -3.6108646 0.00 -0.0000000 -0.0000000 -0.0000000 C -0.8614392 -0.0497673 -1.7818144 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.1679041 -0.0860398 -2.4010684 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.9282595 0.0093269 0.0568170 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.8739434 0.0296171 -0.9341630 0.00 -0.0000000 -0.0000000 -0.0000000 C -4.2836293 0.0095288 -0.6696948 0.00 -0.0000000 -0.0000000 -0.0000000 C -5.9357665 0.0258363 1.1560434 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.1892973 -0.8616848 1.4227461 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.4948279 0.3121367 0.4303964 0.00 -0.0000000 -0.0000000 -0.0000000 H -6.0435664 0.6246671 1.8992338 0.00 -0.0000000 -0.0000000 -0.0000000 C -3.5829507 0.0002094 1.7618518 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.1942411 -0.0293383 2.4084297 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6063460 -0.7682202 2.2342864 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.5898057 -0.1322761 3.2768015 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.6948861 0.7909476 2.3784196 0.00 -0.0000000 -0.0000000 -0.0000000 O 1.7203565 0.0231530 0.6241219 0.00 -0.0000000 -0.0000000 -0.0000000 H 0.2405046 -0.0134812 -0.0470888 0.00 -0.0000000 -0.0000000 -0.0000000 O 2.4022995 0.0277841 -1.5050395 0.00 -0.0000000 -0.0000000 -0.0000000 O 4.9263590 -0.0183226 -2.0295997 0.00 -0.0000000 -0.0000000 -0.0000000 H 4.1216308 -0.0403816 -2.1917202 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.0416188 0.0054899 0.2241316 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.1149340 -0.0036209 -0.6908391 0.00 -0.0000000 -0.0000000 -0.0000000 C 4.3066073 0.0127048 1.5992621 0.00 -0.0000000 -0.0000000 -0.0000000 H 3.5999568 0.0103762 2.2039227 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.4263795 -0.0174094 -0.2095535 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.1403570 -0.0342608 -0.8041913 0.00 -0.0000000 -0.0000000 -0.0000000 C 5.6105935 0.0210781 2.0673487 0.00 -0.0000000 -0.0000000 -0.0000000 H 5.7840748 0.0441088 2.9810884 0.00 -0.0000000 -0.0000000 -0.0000000 C 2.6508480 0.0171544 -0.2939246 0.00 -0.0000000 -0.0000000 -0.0000000 C 6.6577390 -0.0040733 1.1506914 0.00 -0.0000000 -0.0000000 -0.0000000 H 7.5334589 -0.0132575 1.4618435 0.00 -0.0000000 -0.0000000 -0.0000000 40 Energy = -1176.7278204890 O -5.1897689 -0.0327901 -1.4853743 0.00 -0.0000000 -0.0000000 -0.0000000 O -3.9292626 -0.0272958 2.9305970 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.1553701 -0.0060514 -2.1209015 0.00 -0.0000000 -0.0000000 -0.0000000 N -0.6700931 -0.0359699 -0.4601371 0.00 -0.0000000 -0.0000000 -0.0000000 N -4.5293734 0.0263570 0.7243975 0.00 -0.0000000 -0.0000000 -0.0000000 N -2.2509597 0.0033338 1.3892578 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.7011848 0.0291261 -3.4763062 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9817475 0.0078492 -4.1118418 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2096088 0.8337868 -3.5956787 0.00 -0.0000000 -0.0000000 -0.0000000 H -3.2712520 -0.7329236 -3.6109241 0.00 -0.0000000 -0.0000000 -0.0000000 C -0.8615789 -0.0497713 -1.7818762 0.00 -0.0000000 -0.0000000 -0.0000000 H -0.1680442 -0.0860441 -2.4011308 0.00 -0.0000000 -0.0000000 -0.0000000 C -1.9283976 0.0093234 0.0567560 0.00 -0.0000000 -0.0000000 -0.0000000 C -2.8740823 0.0296133 -0.9342231 0.00 -0.0000000 -0.0000000 -0.0000000 C -4.2837680 0.0095249 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[truncated message content] |
|
From: Christopher R. <cro...@uo...> - 2009-08-24 16:04:03
|
One point I forgot to mention; Turbomole (v 6) recently added a keyword to generate properly formatted output for interfacing with aomix. This generates a formatted file containing structural and electronic data similar to that of Molden. In the longer term, it will probably be more sensible to read in this data. Chris -----Original Message----- From: Noel O'Boyle [mailto:bao...@gm...] Sent: Monday, August 24, 2009 5:09 AM To: Jonas Baltrusaitis Cc: cclib-dev List Subject: [cclib-devel] Getting Turbomole onto trunk Hello Jonas, The files we need are sort of listed at http://cclib.sourceforge.net/wiki/index.php/Tests#Test_data under point 1. Take a look at http://cclib.svn.sf.net/viewvc/cclib/branches/turbomoleparser/data/Turbomole /basicTurbomole/ to see what we already have. I think you are interested in electronic transitions so could you carry out a TD-DFT calc at the same level of theory, basis set and symmetry as the calculations Chris has already carried out. I don't think there's any example of an unrestricted calculation, so we would also need an unrestricted version of the existing dvb_sp. And I think that would be enough to get turbomole onto the trunk. - Noel 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: > What a coincidence, I am done with my thesis and defense and a postdoc and now just need to do bunch of research... Looking forward to your contribution, I will run jobs as needed and upload them, just let me know > > Jonas > > --- On Sat, 8/22/09, Noel O'Boyle <bao...@gm...> wrote: > >> From: Noel O'Boyle <bao...@gm...> >> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support >> To: "Jonas Baltrusaitis" <jas...@ya...> >> Cc: "Adam Tenderholt" <a-t...@st...>, "cclib-dev List" <ccl...@li...> >> Date: Saturday, August 22, 2009, 11:23 AM >> Hello Jonas, >> >> It seems that cclib is about to become the only open source >> project >> where all the developers have PhDs - how's that for a crack >> team? >> >> Since everyone else is currently writing a thesis (back to >> work, guys >> - no more svn commits till you submit :-) ), it's probably >> best for me >> to pick up this thread. >> >> Give me a day or two to figure out where we are at the >> moment, and we >> can take it from there. >> >> - Noel >> >> 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: >> > Piece of cake, I can do that for both spartan and >> turbomole. Now how (where) do I upload them once I have them >> finished? Any instructions? Remember, you are dealing with >> somebody command line challenged... >> > >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> >> wrote: >> > >> >> From: Adam Tenderholt <a-t...@st...> >> >> Subject: Re: [cclib-devel] Spartan'08 and >> Turbomole support >> >> To: "Jonas Baltrusaitis" <jas...@ya...> >> >> Cc: "cclib-dev List" <ccl...@li...> >> >> Date: Friday, August 21, 2009, 3:49 PM >> >> Oh, sorry for not being more clear. >> >> As an example, you can see all the files we have >> for >> >> Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/. >> >> If you click on the number next to a file (eg. 640 >> for >> >> dvb_sp.gjf, which is the input file for a >> restricted single >> >> point calc), you'll actually see the current >> version of the >> >> file instead of the history. >> >> >> >> I think the basic set of files includes restricted >> SPs, >> >> unrestricted SPs, geometry optimizations, >> frequency calcs >> >> for predicting infrared and raman data, and a >> time-dependent >> >> DFT calc for predicting absorption data. >> >> >> >> Adam >> >> >> >> On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis >> wrote: >> >> >> >> > No idea what needs to be done. When I look at >> dvb* >> >> files I get >> >> > ....... >> >> > r671 | atenderholt | 2007-07-09 23:24:16 >> +0100 >> >> (Mon, 09 Jul 2007) | 2 lines >> >> > >> >> > Begin work on a new parser/branch for ORCA >> by >> >> adding single point and optimization files >> >> > ........ >> >> > r672 | atenderholt | 2007-07-10 00:33:36 >> +0100 >> >> (Tue, 10 Jul 2007) | 2 lines >> >> > >> >> > I don;t know how that's related to the >> program output >> >> file. I better make a whishlist of what needs to >> be parsed >> >> and hope that you can either do ti or teach me >> someday >> >> > >> >> > Jonas >> >> > >> >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> >> >> wrote: >> >> > >> >> >> From: Adam Tenderholt <a-t...@st...> >> >> >> Subject: Re: [cclib-devel] Spartan'08 >> and >> >> Turbomole support >> >> >> To: kar...@gm... >> >> >> Cc: ccl...@li... >> >> >> Date: Friday, August 21, 2009, 2:24 PM >> >> >> Jonas, >> >> >> >> >> >> I could also try to find a bit of time >> over the >> >> next few >> >> >> weeks, but I >> >> >> can't promise anything. We will need some >> standard >> >> output >> >> >> files. Look >> >> >> at the dvb* output files in the >> subdirectories >> >> at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ >> >> >> >> >> >> to get a sense of our standard >> >> test files. Also, >> >> >> what information >> >> >> are you interested in? >> >> >> >> >> >> I also noticed that there is a branch >> for >> >> Turbomole already >> >> >> in our >> >> >> cclib project. I don't know how complete >> it is (or >> >> if it >> >> >> even works!), >> >> >> but it might be worth checking out. Noel, >> if it's >> >> complete, >> >> >> can it be >> >> >> dropped in a GaussSum installation to >> get >> >> Turbomole >> >> >> support? >> >> >> >> >> >> Adam >> >> >> >> >> >> >> >> >> >> >> >> On Aug 21, 2009, at 11:36 AM, Karol M. >> Langner >> >> wrote: >> >> >> >> >> >>> On Friday 21 August 2009 18:41:23 >> Jonas >> >> Baltrusaitis >> >> >> wrote: >> >> >>>> Dear all, >> >> >>>> >> >> >>>> I've recently stumbled upon >> gaussum and >> >> cclib and >> >> >> am delighted that >> >> >>>> I finally found somethingg that >> does what >> >> I >> >> >> want... (for free...) >> >> >>>> >> >> >>>> I would humbly ask implement >> Spartan'08 >> >> and >> >> >> Turbomole support into >> >> >>>> this package. I am more than >> happy to >> >> contribute >> >> >> output files >> >> >>>> >> >> >>>> Jonas >> >> >>> >> >> >>> Jonas, >> >> >>> >> >> >>> I would be happy to work on Turbomole >> support >> >> >> (actually I recall there >> >> >>> were plans to add it). However, >> adding support >> >> for a >> >> >> program is >> >> >>> usually a bit of work and time, and I >> myself >> >> can't >> >> >> spare that much >> >> >>> time for the next few weeks. I'm not >> sure >> >> about the >> >> >> others. >> >> >>> >> >> >>> The best thing to do would be to add >> a feature >> >> request >> >> >> on Sourceforge, >> >> >>> which would maximize the chances we >> will get >> >> around to >> >> >> this in the >> >> >>> near future. >> >> >>> >> >> >>> Cheers, >> >> >>> Karol >> >> >>> >> >> >>> --written by Karol Langner >> >> >>> Fri Aug 21 20:31:14 CEST 2009 >> >> >>> >> >> >>> >> >> >> >> >> >> ---------------------------------------------------------------------------- -- >> >> >>> Let Crystal Reports handle the >> reporting - >> >> Free >> >> >> Crystal Reports 2008 >> >> >>> 30-Day >> >> >>> trial. Simplify your report design, >> >> integration and >> > >> >> >> deployment - and >> >> >>> focus on >> >> >>> what you do best, core application >> coding. >> >> Discover >> >> >> what's new with >> >> >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> >>> >> >> _______________________________________________ >> >> >>> cclib-devel mailing list >> >> >>> ccl...@li... >> >> >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> >> >> >> >> >> >> >> ---------------------------------------------------------------------------- -- >> >> >> Let Crystal Reports handle the reporting >> - Free >> >> Crystal >> >> >> Reports 2008 30-Day >> >> >> trial. Simplify your report design, >> integration >> >> and >> >> >> deployment - and focus on >> >> >> what you do best, core application >> coding. >> >> Discover what's >> >> >> new with >> >> >> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> >> >> _______________________________________________ >> >> >> cclib-devel mailing list >> >> >> ccl...@li... >> >> >> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> > >> >> > >> >> > >> >> >> >> >> > >> > >> > >> > >> > >> ---------------------------------------------------------------------------- -- >> > Let Crystal Reports handle the reporting - Free >> Crystal Reports 2008 30-Day >> > trial. Simplify your report design, integration and >> deployment - and focus on >> > what you do best, core application coding. Discover >> what's new with >> > Crystal Reports now. http://p.sf.net/sfu/bobj-july >> > _______________________________________________ >> > cclib-devel mailing list >> > ccl...@li... >> > https://lists.sourceforge.net/lists/listinfo/cclib-devel >> > >> > > > > ---------------------------------------------------------------------------- -- Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ cclib-devel mailing list ccl...@li... https://lists.sourceforge.net/lists/listinfo/cclib-devel |
|
From: Noel O'B. <bao...@gm...> - 2009-08-24 09:09:05
|
Hello Jonas, The files we need are sort of listed at http://cclib.sourceforge.net/wiki/index.php/Tests#Test_data under point 1. Take a look at http://cclib.svn.sf.net/viewvc/cclib/branches/turbomoleparser/data/Turbomole/basicTurbomole/ to see what we already have. I think you are interested in electronic transitions so could you carry out a TD-DFT calc at the same level of theory, basis set and symmetry as the calculations Chris has already carried out. I don't think there's any example of an unrestricted calculation, so we would also need an unrestricted version of the existing dvb_sp. And I think that would be enough to get turbomole onto the trunk. - Noel 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: > What a coincidence, I am done with my thesis and defense and a postdoc and now just need to do bunch of research... Looking forward to your contribution, I will run jobs as needed and upload them, just let me know > > Jonas > > --- On Sat, 8/22/09, Noel O'Boyle <bao...@gm...> wrote: > >> From: Noel O'Boyle <bao...@gm...> >> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support >> To: "Jonas Baltrusaitis" <jas...@ya...> >> Cc: "Adam Tenderholt" <a-t...@st...>, "cclib-dev List" <ccl...@li...> >> Date: Saturday, August 22, 2009, 11:23 AM >> Hello Jonas, >> >> It seems that cclib is about to become the only open source >> project >> where all the developers have PhDs - how's that for a crack >> team? >> >> Since everyone else is currently writing a thesis (back to >> work, guys >> - no more svn commits till you submit :-) ), it's probably >> best for me >> to pick up this thread. >> >> Give me a day or two to figure out where we are at the >> moment, and we >> can take it from there. >> >> - Noel >> >> 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: >> > Piece of cake, I can do that for both spartan and >> turbomole. Now how (where) do I upload them once I have them >> finished? Any instructions? Remember, you are dealing with >> somebody command line challenged... >> > >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> >> wrote: >> > >> >> From: Adam Tenderholt <a-t...@st...> >> >> Subject: Re: [cclib-devel] Spartan'08 and >> Turbomole support >> >> To: "Jonas Baltrusaitis" <jas...@ya...> >> >> Cc: "cclib-dev List" <ccl...@li...> >> >> Date: Friday, August 21, 2009, 3:49 PM >> >> Oh, sorry for not being more clear. >> >> As an example, you can see all the files we have >> for >> >> Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/. >> >> If you click on the number next to a file (eg. 640 >> for >> >> dvb_sp.gjf, which is the input file for a >> restricted single >> >> point calc), you'll actually see the current >> version of the >> >> file instead of the history. >> >> >> >> I think the basic set of files includes restricted >> SPs, >> >> unrestricted SPs, geometry optimizations, >> frequency calcs >> >> for predicting infrared and raman data, and a >> time-dependent >> >> DFT calc for predicting absorption data. >> >> >> >> Adam >> >> >> >> On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis >> wrote: >> >> >> >> > No idea what needs to be done. When I look at >> dvb* >> >> files I get >> >> > ....... >> >> > r671 | atenderholt | 2007-07-09 23:24:16 >> +0100 >> >> (Mon, 09 Jul 2007) | 2 lines >> >> > >> >> > Begin work on a new parser/branch for ORCA >> by >> >> adding single point and optimization files >> >> > ........ >> >> > r672 | atenderholt | 2007-07-10 00:33:36 >> +0100 >> >> (Tue, 10 Jul 2007) | 2 lines >> >> > >> >> > I don;t know how that's related to the >> program output >> >> file. I better make a whishlist of what needs to >> be parsed >> >> and hope that you can either do ti or teach me >> someday >> >> > >> >> > Jonas >> >> > >> >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> >> >> wrote: >> >> > >> >> >> From: Adam Tenderholt <a-t...@st...> >> >> >> Subject: Re: [cclib-devel] Spartan'08 >> and >> >> Turbomole support >> >> >> To: kar...@gm... >> >> >> Cc: ccl...@li... >> >> >> Date: Friday, August 21, 2009, 2:24 PM >> >> >> Jonas, >> >> >> >> >> >> I could also try to find a bit of time >> over the >> >> next few >> >> >> weeks, but I >> >> >> can't promise anything. We will need some >> standard >> >> output >> >> >> files. Look >> >> >> at the dvb* output files in the >> subdirectories >> >> at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ >> >> >> >> >> >> to get a sense of our standard >> >> test files. Also, >> >> >> what information >> >> >> are you interested in? >> >> >> >> >> >> I also noticed that there is a branch >> for >> >> Turbomole already >> >> >> in our >> >> >> cclib project. I don't know how complete >> it is (or >> >> if it >> >> >> even works!), >> >> >> but it might be worth checking out. Noel, >> if it's >> >> complete, >> >> >> can it be >> >> >> dropped in a GaussSum installation to >> get >> >> Turbomole >> >> >> support? >> >> >> >> >> >> Adam >> >> >> >> >> >> >> >> >> >> >> >> On Aug 21, 2009, at 11:36 AM, Karol M. >> Langner >> >> wrote: >> >> >> >> >> >>> On Friday 21 August 2009 18:41:23 >> Jonas >> >> Baltrusaitis >> >> >> wrote: >> >> >>>> Dear all, >> >> >>>> >> >> >>>> I've recently stumbled upon >> gaussum and >> >> cclib and >> >> >> am delighted that >> >> >>>> I finally found somethingg that >> does what >> >> I >> >> >> want... (for free...) >> >> >>>> >> >> >>>> I would humbly ask implement >> Spartan'08 >> >> and >> >> >> Turbomole support into >> >> >>>> this package. I am more than >> happy to >> >> contribute >> >> >> output files >> >> >>>> >> >> >>>> Jonas >> >> >>> >> >> >>> Jonas, >> >> >>> >> >> >>> I would be happy to work on Turbomole >> support >> >> >> (actually I recall there >> >> >>> were plans to add it). However, >> adding support >> >> for a >> >> >> program is >> >> >>> usually a bit of work and time, and I >> myself >> >> can't >> >> >> spare that much >> >> >>> time for the next few weeks. I'm not >> sure >> >> about the >> >> >> others. >> >> >>> >> >> >>> The best thing to do would be to add >> a feature >> >> request >> >> >> on Sourceforge, >> >> >>> which would maximize the chances we >> will get >> >> around to >> >> >> this in the >> >> >>> near future. >> >> >>> >> >> >>> Cheers, >> >> >>> Karol >> >> >>> >> >> >>> --written by Karol Langner >> >> >>> Fri Aug 21 20:31:14 CEST 2009 >> >> >>> >> >> >>> >> >> >> >> >> >> ------------------------------------------------------------------------------ >> >> >>> Let Crystal Reports handle the >> reporting - >> >> Free >> >> >> Crystal Reports 2008 >> >> >>> 30-Day >> >> >>> trial. Simplify your report design, >> >> integration and >> > >> >> >> deployment - and >> >> >>> focus on >> >> >>> what you do best, core application >> coding. >> >> Discover >> >> >> what's new with >> >> >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> >>> >> >> _______________________________________________ >> >> >>> cclib-devel mailing list >> >> >>> ccl...@li... >> >> >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> >> >> >> >> >> >> >> ------------------------------------------------------------------------------ >> >> >> Let Crystal Reports handle the reporting >> - Free >> >> Crystal >> >> >> Reports 2008 30-Day >> >> >> trial. Simplify your report design, >> integration >> >> and >> >> >> deployment - and focus on >> >> >> what you do best, core application >> coding. >> >> Discover what's >> >> >> new with >> >> >> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> >> >> _______________________________________________ >> >> >> cclib-devel mailing list >> >> >> ccl...@li... >> >> >> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> > >> >> > >> >> > >> >> >> >> >> > >> > >> > >> > >> > >> ------------------------------------------------------------------------------ >> > Let Crystal Reports handle the reporting - Free >> Crystal Reports 2008 30-Day >> > trial. Simplify your report design, integration and >> deployment - and focus on >> > what you do best, core application coding. Discover >> what's new with >> > Crystal Reports now. http://p.sf.net/sfu/bobj-july >> > _______________________________________________ >> > cclib-devel mailing list >> > ccl...@li... >> > https://lists.sourceforge.net/lists/listinfo/cclib-devel >> > >> > > > > |
|
From: Jonas B. <jas...@ya...> - 2009-08-22 18:37:50
|
What a coincidence, I am done with my thesis and defense and a postdoc and now just need to do bunch of research... Looking forward to your contribution, I will run jobs as needed and upload them, just let me know Jonas --- On Sat, 8/22/09, Noel O'Boyle <bao...@gm...> wrote: > From: Noel O'Boyle <bao...@gm...> > Subject: Re: [cclib-devel] Spartan'08 and Turbomole support > To: "Jonas Baltrusaitis" <jas...@ya...> > Cc: "Adam Tenderholt" <a-t...@st...>, "cclib-dev List" <ccl...@li...> > Date: Saturday, August 22, 2009, 11:23 AM > Hello Jonas, > > It seems that cclib is about to become the only open source > project > where all the developers have PhDs - how's that for a crack > team? > > Since everyone else is currently writing a thesis (back to > work, guys > - no more svn commits till you submit :-) ), it's probably > best for me > to pick up this thread. > > Give me a day or two to figure out where we are at the > moment, and we > can take it from there. > > - Noel > > 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: > > Piece of cake, I can do that for both spartan and > turbomole. Now how (where) do I upload them once I have them > finished? Any instructions? Remember, you are dealing with > somebody command line challenged... > > > > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> > wrote: > > > >> From: Adam Tenderholt <a-t...@st...> > >> Subject: Re: [cclib-devel] Spartan'08 and > Turbomole support > >> To: "Jonas Baltrusaitis" <jas...@ya...> > >> Cc: "cclib-dev List" <ccl...@li...> > >> Date: Friday, August 21, 2009, 3:49 PM > >> Oh, sorry for not being more clear. > >> As an example, you can see all the files we have > for > >> Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/. > >> If you click on the number next to a file (eg. 640 > for > >> dvb_sp.gjf, which is the input file for a > restricted single > >> point calc), you'll actually see the current > version of the > >> file instead of the history. > >> > >> I think the basic set of files includes restricted > SPs, > >> unrestricted SPs, geometry optimizations, > frequency calcs > >> for predicting infrared and raman data, and a > time-dependent > >> DFT calc for predicting absorption data. > >> > >> Adam > >> > >> On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis > wrote: > >> > >> > No idea what needs to be done. When I look at > dvb* > >> files I get > >> > ....... > >> > r671 | atenderholt | 2007-07-09 23:24:16 > +0100 > >> (Mon, 09 Jul 2007) | 2 lines > >> > > >> > Begin work on a new parser/branch for ORCA > by > >> adding single point and optimization files > >> > ........ > >> > r672 | atenderholt | 2007-07-10 00:33:36 > +0100 > >> (Tue, 10 Jul 2007) | 2 lines > >> > > >> > I don;t know how that's related to the > program output > >> file. I better make a whishlist of what needs to > be parsed > >> and hope that you can either do ti or teach me > someday > >> > > >> > Jonas > >> > > >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> > >> wrote: > >> > > >> >> From: Adam Tenderholt <a-t...@st...> > >> >> Subject: Re: [cclib-devel] Spartan'08 > and > >> Turbomole support > >> >> To: kar...@gm... > >> >> Cc: ccl...@li... > >> >> Date: Friday, August 21, 2009, 2:24 PM > >> >> Jonas, > >> >> > >> >> I could also try to find a bit of time > over the > >> next few > >> >> weeks, but I > >> >> can't promise anything. We will need some > standard > >> output > >> >> files. Look > >> >> at the dvb* output files in the > subdirectories > >> at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ > >> >> > >> >> to get a sense of our standard > >> test files. Also, > >> >> what information > >> >> are you interested in? > >> >> > >> >> I also noticed that there is a branch > for > >> Turbomole already > >> >> in our > >> >> cclib project. I don't know how complete > it is (or > >> if it > >> >> even works!), > >> >> but it might be worth checking out. Noel, > if it's > >> complete, > >> >> can it be > >> >> dropped in a GaussSum installation to > get > >> Turbomole > >> >> support? > >> >> > >> >> Adam > >> >> > >> >> > >> >> > >> >> On Aug 21, 2009, at 11:36 AM, Karol M. > Langner > >> wrote: > >> >> > >> >>> On Friday 21 August 2009 18:41:23 > Jonas > >> Baltrusaitis > >> >> wrote: > >> >>>> Dear all, > >> >>>> > >> >>>> I've recently stumbled upon > gaussum and > >> cclib and > >> >> am delighted that > >> >>>> I finally found somethingg that > does what > >> I > >> >> want... (for free...) > >> >>>> > >> >>>> I would humbly ask implement > Spartan'08 > >> and > >> >> Turbomole support into > >> >>>> this package. I am more than > happy to > >> contribute > >> >> output files > >> >>>> > >> >>>> Jonas > >> >>> > >> >>> Jonas, > >> >>> > >> >>> I would be happy to work on Turbomole > support > >> >> (actually I recall there > >> >>> were plans to add it). However, > adding support > >> for a > >> >> program is > >> >>> usually a bit of work and time, and I > myself > >> can't > >> >> spare that much > >> >>> time for the next few weeks. I'm not > sure > >> about the > >> >> others. > >> >>> > >> >>> The best thing to do would be to add > a feature > >> request > >> >> on Sourceforge, > >> >>> which would maximize the chances we > will get > >> around to > >> >> this in the > >> >>> near future. > >> >>> > >> >>> Cheers, > >> >>> Karol > >> >>> > >> >>> --written by Karol Langner > >> >>> Fri Aug 21 20:31:14 CEST 2009 > >> >>> > >> >>> > >> >> > >> > ------------------------------------------------------------------------------ > >> >>> Let Crystal Reports handle the > reporting - > >> Free > >> >> Crystal Reports 2008 > >> >>> 30-Day > >> >>> trial. Simplify your report design, > >> integration and > > > >> >> deployment - and > >> >>> focus on > >> >>> what you do best, core application > coding. > >> Discover > >> >> what's new with > >> >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july > >> >>> > >> _______________________________________________ > >> >>> cclib-devel mailing list > >> >>> ccl...@li... > >> >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel > >> >> > >> >> > >> >> > >> > ------------------------------------------------------------------------------ > >> >> Let Crystal Reports handle the reporting > - Free > >> Crystal > >> >> Reports 2008 30-Day > >> >> trial. Simplify your report design, > integration > >> and > >> >> deployment - and focus on > >> >> what you do best, core application > coding. > >> Discover what's > >> >> new with > >> >> Crystal Reports now. http://p.sf.net/sfu/bobj-july > >> >> > _______________________________________________ > >> >> cclib-devel mailing list > >> >> ccl...@li... > >> >> https://lists.sourceforge.net/lists/listinfo/cclib-devel > >> >> > >> > > >> > > >> > > >> > >> > > > > > > > > > > > ------------------------------------------------------------------------------ > > Let Crystal Reports handle the reporting - Free > Crystal Reports 2008 30-Day > > trial. Simplify your report design, integration and > deployment - and focus on > > what you do best, core application coding. Discover > what's new with > > Crystal Reports now. http://p.sf.net/sfu/bobj-july > > _______________________________________________ > > cclib-devel mailing list > > ccl...@li... > > https://lists.sourceforge.net/lists/listinfo/cclib-devel > > > |
|
From: Noel O'B. <bao...@gm...> - 2009-08-22 18:23:54
|
Hello Jonas, It seems that cclib is about to become the only open source project where all the developers have PhDs - how's that for a crack team? Since everyone else is currently writing a thesis (back to work, guys - no more svn commits till you submit :-) ), it's probably best for me to pick up this thread. Give me a day or two to figure out where we are at the moment, and we can take it from there. - Noel 2009/8/22 Jonas Baltrusaitis <jas...@ya...>: > Piece of cake, I can do that for both spartan and turbomole. Now how (where) do I upload them once I have them finished? Any instructions? Remember, you are dealing with somebody command line challenged... > > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> wrote: > >> From: Adam Tenderholt <a-t...@st...> >> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support >> To: "Jonas Baltrusaitis" <jas...@ya...> >> Cc: "cclib-dev List" <ccl...@li...> >> Date: Friday, August 21, 2009, 3:49 PM >> Oh, sorry for not being more clear. >> As an example, you can see all the files we have for >> Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/. >> If you click on the number next to a file (eg. 640 for >> dvb_sp.gjf, which is the input file for a restricted single >> point calc), you'll actually see the current version of the >> file instead of the history. >> >> I think the basic set of files includes restricted SPs, >> unrestricted SPs, geometry optimizations, frequency calcs >> for predicting infrared and raman data, and a time-dependent >> DFT calc for predicting absorption data. >> >> Adam >> >> On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis wrote: >> >> > No idea what needs to be done. When I look at dvb* >> files I get >> > ....... >> > r671 | atenderholt | 2007-07-09 23:24:16 +0100 >> (Mon, 09 Jul 2007) | 2 lines >> > >> > Begin work on a new parser/branch for ORCA by >> adding single point and optimization files >> > ........ >> > r672 | atenderholt | 2007-07-10 00:33:36 +0100 >> (Tue, 10 Jul 2007) | 2 lines >> > >> > I don;t know how that's related to the program output >> file. I better make a whishlist of what needs to be parsed >> and hope that you can either do ti or teach me someday >> > >> > Jonas >> > >> > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> >> wrote: >> > >> >> From: Adam Tenderholt <a-t...@st...> >> >> Subject: Re: [cclib-devel] Spartan'08 and >> Turbomole support >> >> To: kar...@gm... >> >> Cc: ccl...@li... >> >> Date: Friday, August 21, 2009, 2:24 PM >> >> Jonas, >> >> >> >> I could also try to find a bit of time over the >> next few >> >> weeks, but I >> >> can't promise anything. We will need some standard >> output >> >> files. Look >> >> at the dvb* output files in the subdirectories >> at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ >> >> >> >> to get a sense of our standard >> test files. Also, >> >> what information >> >> are you interested in? >> >> >> >> I also noticed that there is a branch for >> Turbomole already >> >> in our >> >> cclib project. I don't know how complete it is (or >> if it >> >> even works!), >> >> but it might be worth checking out. Noel, if it's >> complete, >> >> can it be >> >> dropped in a GaussSum installation to get >> Turbomole >> >> support? >> >> >> >> Adam >> >> >> >> >> >> >> >> On Aug 21, 2009, at 11:36 AM, Karol M. Langner >> wrote: >> >> >> >>> On Friday 21 August 2009 18:41:23 Jonas >> Baltrusaitis >> >> wrote: >> >>>> Dear all, >> >>>> >> >>>> I've recently stumbled upon gaussum and >> cclib and >> >> am delighted that >> >>>> I finally found somethingg that does what >> I >> >> want... (for free...) >> >>>> >> >>>> I would humbly ask implement Spartan'08 >> and >> >> Turbomole support into >> >>>> this package. I am more than happy to >> contribute >> >> output files >> >>>> >> >>>> Jonas >> >>> >> >>> Jonas, >> >>> >> >>> I would be happy to work on Turbomole support >> >> (actually I recall there >> >>> were plans to add it). However, adding support >> for a >> >> program is >> >>> usually a bit of work and time, and I myself >> can't >> >> spare that much >> >>> time for the next few weeks. I'm not sure >> about the >> >> others. >> >>> >> >>> The best thing to do would be to add a feature >> request >> >> on Sourceforge, >> >>> which would maximize the chances we will get >> around to >> >> this in the >> >>> near future. >> >>> >> >>> Cheers, >> >>> Karol >> >>> >> >>> --written by Karol Langner >> >>> Fri Aug 21 20:31:14 CEST 2009 >> >>> >> >>> >> >> >> ------------------------------------------------------------------------------ >> >>> Let Crystal Reports handle the reporting - >> Free >> >> Crystal Reports 2008 >> >>> 30-Day >> >>> trial. Simplify your report design, >> integration and > >> >> deployment - and >> >>> focus on >> >>> what you do best, core application coding. >> Discover >> >> what's new with >> >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >>> >> _______________________________________________ >> >>> cclib-devel mailing list >> >>> ccl...@li... >> >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> >> >> >> >> ------------------------------------------------------------------------------ >> >> Let Crystal Reports handle the reporting - Free >> Crystal >> >> Reports 2008 30-Day >> >> trial. Simplify your report design, integration >> and >> >> deployment - and focus on >> >> what you do best, core application coding. >> Discover what's >> >> new with >> >> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> >> _______________________________________________ >> >> cclib-devel mailing list >> >> ccl...@li... >> >> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> > >> > >> > >> >> > > > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day > trial. Simplify your report design, integration and deployment - and focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
|
From: Jonas B. <jas...@ya...> - 2009-08-22 02:02:00
|
Piece of cake, I can do that for both spartan and turbomole. Now how (where) do I upload them once I have them finished? Any instructions? Remember, you are dealing with somebody command line challenged... --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> wrote: > From: Adam Tenderholt <a-t...@st...> > Subject: Re: [cclib-devel] Spartan'08 and Turbomole support > To: "Jonas Baltrusaitis" <jas...@ya...> > Cc: "cclib-dev List" <ccl...@li...> > Date: Friday, August 21, 2009, 3:49 PM > Oh, sorry for not being more clear. > As an example, you can see all the files we have for > Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/. > If you click on the number next to a file (eg. 640 for > dvb_sp.gjf, which is the input file for a restricted single > point calc), you'll actually see the current version of the > file instead of the history. > > I think the basic set of files includes restricted SPs, > unrestricted SPs, geometry optimizations, frequency calcs > for predicting infrared and raman data, and a time-dependent > DFT calc for predicting absorption data. > > Adam > > On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis wrote: > > > No idea what needs to be done. When I look at dvb* > files I get > > ....... > > r671 | atenderholt | 2007-07-09 23:24:16 +0100 > (Mon, 09 Jul 2007) | 2 lines > > > > Begin work on a new parser/branch for ORCA by > adding single point and optimization files > > ........ > > r672 | atenderholt | 2007-07-10 00:33:36 +0100 > (Tue, 10 Jul 2007) | 2 lines > > > > I don;t know how that's related to the program output > file. I better make a whishlist of what needs to be parsed > and hope that you can either do ti or teach me someday > > > > Jonas > > > > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> > wrote: > > > >> From: Adam Tenderholt <a-t...@st...> > >> Subject: Re: [cclib-devel] Spartan'08 and > Turbomole support > >> To: kar...@gm... > >> Cc: ccl...@li... > >> Date: Friday, August 21, 2009, 2:24 PM > >> Jonas, > >> > >> I could also try to find a bit of time over the > next few > >> weeks, but I > >> can't promise anything. We will need some standard > output > >> files. Look > >> at the dvb* output files in the subdirectories > at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ > >> > >> to get a sense of our standard > test files. Also, > >> what information > >> are you interested in? > >> > >> I also noticed that there is a branch for > Turbomole already > >> in our > >> cclib project. I don't know how complete it is (or > if it > >> even works!), > >> but it might be worth checking out. Noel, if it's > complete, > >> can it be > >> dropped in a GaussSum installation to get > Turbomole > >> support? > >> > >> Adam > >> > >> > >> > >> On Aug 21, 2009, at 11:36 AM, Karol M. Langner > wrote: > >> > >>> On Friday 21 August 2009 18:41:23 Jonas > Baltrusaitis > >> wrote: > >>>> Dear all, > >>>> > >>>> I've recently stumbled upon gaussum and > cclib and > >> am delighted that > >>>> I finally found somethingg that does what > I > >> want... (for free...) > >>>> > >>>> I would humbly ask implement Spartan'08 > and > >> Turbomole support into > >>>> this package. I am more than happy to > contribute > >> output files > >>>> > >>>> Jonas > >>> > >>> Jonas, > >>> > >>> I would be happy to work on Turbomole support > >> (actually I recall there > >>> were plans to add it). However, adding support > for a > >> program is > >>> usually a bit of work and time, and I myself > can't > >> spare that much > >>> time for the next few weeks. I'm not sure > about the > >> others. > >>> > >>> The best thing to do would be to add a feature > request > >> on Sourceforge, > >>> which would maximize the chances we will get > around to > >> this in the > >>> near future. > >>> > >>> Cheers, > >>> Karol > >>> > >>> --written by Karol Langner > >>> Fri Aug 21 20:31:14 CEST 2009 > >>> > >>> > >> > ------------------------------------------------------------------------------ > >>> Let Crystal Reports handle the reporting - > Free > >> Crystal Reports 2008 > >>> 30-Day > >>> trial. Simplify your report design, > integration and > >> deployment - and > >>> focus on > >>> what you do best, core application coding. > Discover > >> what's new with > >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july > >>> > _______________________________________________ > >>> cclib-devel mailing list > >>> ccl...@li... > >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel > >> > >> > >> > ------------------------------------------------------------------------------ > >> Let Crystal Reports handle the reporting - Free > Crystal > >> Reports 2008 30-Day > >> trial. Simplify your report design, integration > and > >> deployment - and focus on > >> what you do best, core application coding. > Discover what's > >> new with > >> Crystal Reports now. http://p.sf.net/sfu/bobj-july > >> _______________________________________________ > >> cclib-devel mailing list > >> ccl...@li... > >> https://lists.sourceforge.net/lists/listinfo/cclib-devel > >> > > > > > > > > |
|
From: Adam T. <a-t...@st...> - 2009-08-21 22:50:05
|
Oh, sorry for not being more clear. As an example, you can see all the files we have for Gaussian 03 at http://cclib.svn.sf.net/viewvc/cclib/trunk/data/Gaussian/basicGaussian03/ . If you click on the number next to a file (eg. 640 for dvb_sp.gjf, which is the input file for a restricted single point calc), you'll actually see the current version of the file instead of the history. I think the basic set of files includes restricted SPs, unrestricted SPs, geometry optimizations, frequency calcs for predicting infrared and raman data, and a time-dependent DFT calc for predicting absorption data. Adam On Aug 21, 2009, at 3:39 PM, Jonas Baltrusaitis wrote: > No idea what needs to be done. When I look at dvb* files I get > ....... > r671 | atenderholt | 2007-07-09 23:24:16 +0100 (Mon, 09 Jul 2007) | > 2 lines > > Begin work on a new parser/branch for ORCA by adding single point > and optimization files > ........ > r672 | atenderholt | 2007-07-10 00:33:36 +0100 (Tue, 10 Jul 2007) | > 2 lines > > I don;t know how that's related to the program output file. I better > make a whishlist of what needs to be parsed and hope that you can > either do ti or teach me someday > > Jonas > > --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> > wrote: > >> From: Adam Tenderholt <a-t...@st...> >> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support >> To: kar...@gm... >> Cc: ccl...@li... >> Date: Friday, August 21, 2009, 2:24 PM >> Jonas, >> >> I could also try to find a bit of time over the next few >> weeks, but I >> can't promise anything. We will need some standard output >> files. Look >> at the dvb* output files in the subdirectories at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ >> >> to get a sense of our standard test files. Also, >> what information >> are you interested in? >> >> I also noticed that there is a branch for Turbomole already >> in our >> cclib project. I don't know how complete it is (or if it >> even works!), >> but it might be worth checking out. Noel, if it's complete, >> can it be >> dropped in a GaussSum installation to get Turbomole >> support? >> >> Adam >> >> >> >> On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote: >> >>> On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis >> wrote: >>>> Dear all, >>>> >>>> I've recently stumbled upon gaussum and cclib and >> am delighted that >>>> I finally found somethingg that does what I >> want... (for free...) >>>> >>>> I would humbly ask implement Spartan'08 and >> Turbomole support into >>>> this package. I am more than happy to contribute >> output files >>>> >>>> Jonas >>> >>> Jonas, >>> >>> I would be happy to work on Turbomole support >> (actually I recall there >>> were plans to add it). However, adding support for a >> program is >>> usually a bit of work and time, and I myself can't >> spare that much >>> time for the next few weeks. I'm not sure about the >> others. >>> >>> The best thing to do would be to add a feature request >> on Sourceforge, >>> which would maximize the chances we will get around to >> this in the >>> near future. >>> >>> Cheers, >>> Karol >>> >>> -- >>> written by Karol Langner >>> Fri Aug 21 20:31:14 CEST 2009 >>> >>> >> ------------------------------------------------------------------------------ >>> Let Crystal Reports handle the reporting - Free >> Crystal Reports 2008 >>> 30-Day >>> trial. Simplify your report design, integration and >> deployment - and >>> focus on >>> what you do best, core application coding. Discover >> what's new with >>> Crystal Reports now. http://p.sf.net/sfu/bobj-july >>> _______________________________________________ >>> cclib-devel mailing list >>> ccl...@li... >>> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> >> >> ------------------------------------------------------------------------------ >> Let Crystal Reports handle the reporting - Free Crystal >> Reports 2008 30-Day >> trial. Simplify your report design, integration and >> deployment - and focus on >> what you do best, core application coding. Discover what's >> new with >> Crystal Reports now. http://p.sf.net/sfu/bobj-july >> _______________________________________________ >> cclib-devel mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-devel >> > > > |
|
From: Jonas B. <jas...@ya...> - 2009-08-21 22:39:20
|
No idea what needs to be done. When I look at dvb* files I get ....... r671 | atenderholt | 2007-07-09 23:24:16 +0100 (Mon, 09 Jul 2007) | 2 lines Begin work on a new parser/branch for ORCA by adding single point and optimization files ........ r672 | atenderholt | 2007-07-10 00:33:36 +0100 (Tue, 10 Jul 2007) | 2 lines I don;t know how that's related to the program output file. I better make a whishlist of what needs to be parsed and hope that you can either do ti or teach me someday Jonas --- On Fri, 8/21/09, Adam Tenderholt <a-t...@st...> wrote: > From: Adam Tenderholt <a-t...@st...> > Subject: Re: [cclib-devel] Spartan'08 and Turbomole support > To: kar...@gm... > Cc: ccl...@li... > Date: Friday, August 21, 2009, 2:24 PM > Jonas, > > I could also try to find a bit of time over the next few > weeks, but I > can't promise anything. We will need some standard output > files. Look > at the dvb* output files in the subdirectories at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ > > to get a sense of our standard test files. Also, > what information > are you interested in? > > I also noticed that there is a branch for Turbomole already > in our > cclib project. I don't know how complete it is (or if it > even works!), > but it might be worth checking out. Noel, if it's complete, > can it be > dropped in a GaussSum installation to get Turbomole > support? > > Adam > > > > On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote: > > > On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis > wrote: > >> Dear all, > >> > >> I've recently stumbled upon gaussum and cclib and > am delighted that > >> I finally found somethingg that does what I > want... (for free...) > >> > >> I would humbly ask implement Spartan'08 and > Turbomole support into > >> this package. I am more than happy to contribute > output files > >> > >> Jonas > > > > Jonas, > > > > I would be happy to work on Turbomole support > (actually I recall there > > were plans to add it). However, adding support for a > program is > > usually a bit of work and time, and I myself can't > spare that much > > time for the next few weeks. I'm not sure about the > others. > > > > The best thing to do would be to add a feature request > on Sourceforge, > > which would maximize the chances we will get around to > this in the > > near future. > > > > Cheers, > > Karol > > > > -- > > written by Karol Langner > > Fri Aug 21 20:31:14 CEST 2009 > > > > > ------------------------------------------------------------------------------ > > Let Crystal Reports handle the reporting - Free > Crystal Reports 2008 > > 30-Day > > trial. Simplify your report design, integration and > deployment - and > > focus on > > what you do best, core application coding. Discover > what's new with > > Crystal Reports now. http://p.sf.net/sfu/bobj-july > > _______________________________________________ > > cclib-devel mailing list > > ccl...@li... > > https://lists.sourceforge.net/lists/listinfo/cclib-devel > > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal > Reports 2008 30-Day > trial. Simplify your report design, integration and > deployment - and focus on > what you do best, core application coding. Discover what's > new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel > |
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From: Karol M. L. <kar...@gm...> - 2009-08-21 22:24:07
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Seems like everyone's writing theses these days :) Some time ago I added the capacity to parse multiple files to cclib, so that should not be a problem for turbomole. Chris - could you verify that the basic tests you contributed are OK? - Karol On Friday 21 August 2009 23:35:13 Christopher Rowley wrote: > I had contributed a rudimentary Turbomole parser a couple of years > ago. I use it on occasion and it works reasonably for geometries, > energies, and gradients. I never ran a complete set of tests, so I'm > not sure if it's working properly yet, especially in terms of MO > coefficients, but it's there if someone wanted to try it out. After > my thesis is submitted, I might have a little more time to finalize > and complete the parser. > > Chris > > -----Original Message----- > From: Adam Tenderholt [mailto:a-t...@st...] > Sent: Friday, August 21, 2009 5:24 PM > To: kar...@gm... > Cc: ccl...@li... > Subject: Re: [cclib-devel] Spartan'08 and Turbomole support > > Jonas, > > I could also try to find a bit of time over the next few weeks, but > I can't promise anything. We will need some standard output files. > Look at the dvb* output files in the subdirectories at > http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ > to get a sense of our standard test files. Also, what information > are you interested in? > > I also noticed that there is a branch for Turbomole already in our > cclib project. I don't know how complete it is (or if it even > works!), but it might be worth checking out. Noel, if it's complete, > can it be dropped in a GaussSum installation to get Turbomole > support? > > Adam > > On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote: > > On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis wrote: > >> Dear all, > >> > >> I've recently stumbled upon gaussum and cclib and am delighted > >> that I finally found somethingg that does what I want... (for > >> free...) > >> > >> I would humbly ask implement Spartan'08 and Turbomole support > >> into this package. I am more than happy to contribute output > >> files > >> > >> Jonas > > > > Jonas, > > > > I would be happy to work on Turbomole support (actually I recall > > there were plans to add it). However, adding support for a program > > is usually a bit of work and time, and I myself can't spare that > > much time for the next few weeks. I'm not sure about the others. > > > > The best thing to do would be to add a feature request on > > Sourceforge, which would maximize the chances we will get around > > to this in the near future. > > > > Cheers, > > Karol -- written by Karol Langner Sat Aug 22 00:16:07 CEST 2009 |
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From: Christopher R. <cro...@uo...> - 2009-08-21 22:16:33
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I had contributed a rudimentary Turbomole parser a couple of years ago. I use it on occasion and it works reasonably for geometries, energies, and gradients. I never ran a complete set of tests, so I'm not sure if it's working properly yet, especially in terms of MO coefficients, but it's there if someone wanted to try it out. After my thesis is submitted, I might have a little more time to finalize and complete the parser. Chris -----Original Message----- From: Adam Tenderholt [mailto:a-t...@st...] Sent: Friday, August 21, 2009 5:24 PM To: kar...@gm... Cc: ccl...@li... Subject: Re: [cclib-devel] Spartan'08 and Turbomole support Jonas, I could also try to find a bit of time over the next few weeks, but I can't promise anything. We will need some standard output files. Look at the dvb* output files in the subdirectories at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ to get a sense of our standard test files. Also, what information are you interested in? I also noticed that there is a branch for Turbomole already in our cclib project. I don't know how complete it is (or if it even works!), but it might be worth checking out. Noel, if it's complete, can it be dropped in a GaussSum installation to get Turbomole support? Adam On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote: > On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis wrote: >> Dear all, >> >> I've recently stumbled upon gaussum and cclib and am delighted that >> I finally found somethingg that does what I want... (for free...) >> >> I would humbly ask implement Spartan'08 and Turbomole support into >> this package. I am more than happy to contribute output files >> >> Jonas > > Jonas, > > I would be happy to work on Turbomole support (actually I recall there > were plans to add it). However, adding support for a program is > usually a bit of work and time, and I myself can't spare that much > time for the next few weeks. I'm not sure about the others. > > The best thing to do would be to add a feature request on Sourceforge, > which would maximize the chances we will get around to this in the > near future. > > Cheers, > Karol > > -- > written by Karol Langner > Fri Aug 21 20:31:14 CEST 2009 > > ---------------------------------------------------------------------------- -- > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 > 30-Day > trial. Simplify your report design, integration and deployment - and > focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel ---------------------------------------------------------------------------- -- Let Crystal Reports handle the reporting - Free Crystal Reports 2008 30-Day trial. Simplify your report design, integration and deployment - and focus on what you do best, core application coding. Discover what's new with Crystal Reports now. http://p.sf.net/sfu/bobj-july _______________________________________________ cclib-devel mailing list ccl...@li... https://lists.sourceforge.net/lists/listinfo/cclib-devel |
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From: Adam T. <a-t...@st...> - 2009-08-21 21:24:15
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Jonas, I could also try to find a bit of time over the next few weeks, but I can't promise anything. We will need some standard output files. Look at the dvb* output files in the subdirectories at http://cclib.svn.sourceforge.net/viewvc/cclib/trunk/data/ to get a sense of our standard test files. Also, what information are you interested in? I also noticed that there is a branch for Turbomole already in our cclib project. I don't know how complete it is (or if it even works!), but it might be worth checking out. Noel, if it's complete, can it be dropped in a GaussSum installation to get Turbomole support? Adam On Aug 21, 2009, at 11:36 AM, Karol M. Langner wrote: > On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis wrote: >> Dear all, >> >> I've recently stumbled upon gaussum and cclib and am delighted that >> I finally found somethingg that does what I want... (for free...) >> >> I would humbly ask implement Spartan'08 and Turbomole support into >> this package. I am more than happy to contribute output files >> >> Jonas > > Jonas, > > I would be happy to work on Turbomole support (actually I recall there > were plans to add it). However, adding support for a program is > usually a bit of work and time, and I myself can't spare that much > time for the next few weeks. I'm not sure about the others. > > The best thing to do would be to add a feature request on Sourceforge, > which would maximize the chances we will get around to this in the > near future. > > Cheers, > Karol > > -- > written by Karol Langner > Fri Aug 21 20:31:14 CEST 2009 > > ------------------------------------------------------------------------------ > Let Crystal Reports handle the reporting - Free Crystal Reports 2008 > 30-Day > trial. Simplify your report design, integration and deployment - and > focus on > what you do best, core application coding. Discover what's new with > Crystal Reports now. http://p.sf.net/sfu/bobj-july > _______________________________________________ > cclib-devel mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-devel |
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From: Jonas B. <jas...@ya...> - 2009-08-21 18:37:43
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done
--- On Fri, 8/21/09, Karol M. Langner <kar...@gm...> wrote:
> From: Karol M. Langner <kar...@gm...>
> Subject: Re: [cclib-devel] Spartan'08 and Turbomole support
> To: ccl...@li...
> Cc: "Jonas Baltrusaitis" <jas...@ya...>
> Date: Friday, August 21, 2009, 11:36 AM
> On Friday 21 August 2009 18:41:23
> Jonas Baltrusaitis wrote:
> > Dear all,
> >
> > I've recently stumbled upon gaussum and cclib and am
> delighted that
> > I finally found somethingg that does what I want...
> (for free...)
> >
> > I would humbly ask implement Spartan'08 and Turbomole
> support into
> > this package. I am more than happy to contribute
> output files
> >
> > Jonas
>
> Jonas,
>
> I would be happy to work on Turbomole support (actually I
> recall there
> were plans to add it). However, adding support for a
> program is
> usually a bit of work and time, and I myself can't spare
> that much
> time for the next few weeks. I'm not sure about the
> others.
>
> The best thing to do would be to add a feature request on
> Sourceforge,
> which would maximize the chances we will get around to this
> in the
> near future.
>
> Cheers,
> Karol
>
> --
> written by Karol Langner
> Fri Aug 21 20:31:14 CEST 2009
>
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From: SourceForge.net <no...@so...> - 2009-08-21 18:37:03
|
Feature Requests item #2842141, was opened at 2009-08-21 13:37 Message generated for change (Tracker Item Submitted) made by jbaltrus You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819225&aid=2842141&group_id=161285 Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Parsers Group: Next Release (example) Status: Open Priority: 5 Private: No Submitted By: jbaltrus (jbaltrus) Assigned to: Nobody/Anonymous (nobody) Summary: TURBOMOLE and Spartan'08 formats Initial Comment: I would like to request implementation for Turbomole and Spartan'08 files. I can upload output files if needed ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=819225&aid=2842141&group_id=161285 |
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From: Karol M. L. <kar...@gm...> - 2009-08-21 18:33:37
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On Friday 21 August 2009 18:41:23 Jonas Baltrusaitis wrote: > Dear all, > > I've recently stumbled upon gaussum and cclib and am delighted that > I finally found somethingg that does what I want... (for free...) > > I would humbly ask implement Spartan'08 and Turbomole support into > this package. I am more than happy to contribute output files > > Jonas Jonas, I would be happy to work on Turbomole support (actually I recall there were plans to add it). However, adding support for a program is usually a bit of work and time, and I myself can't spare that much time for the next few weeks. I'm not sure about the others. The best thing to do would be to add a feature request on Sourceforge, which would maximize the chances we will get around to this in the near future. Cheers, Karol -- written by Karol Langner Fri Aug 21 20:31:14 CEST 2009 |
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From: Jonas B. <jas...@ya...> - 2009-08-21 16:41:34
|
Dear all,
I've recently stumbled upon gaussum and cclib and am delighted that I finally found somethingg that does what I want... (for free...)
I would humbly ask implement Spartan'08 and Turbomole support into this package. I am more than happy to contribute output files
Jonas
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