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From: Karol M. L. <kar...@gm...> - 2009-10-17 15:25:31
|
Hello again,
I did the fix. Parsing does not fail anymore for exam17 -- so you can try
out the current trunk version. The problem was a slightly different print
out in the case of ROHF SCF calculations. That covers a few other GAMESS
tests as well.
Mark, let us now if you run into anything else that does not work!
@list: Note that I fixed the parsed data tables on the wiki, it said that
scftargets is an array of rank 2, but in fact it is a list of arrays of
rank 1.
Cheers,
Karol
On Friday 16 October 2009 17:01:01 Noel O'Boyle wrote:
> Hello Mark,
>
> Sorry to hear you're having problems.
>
> We only fix bugs for public domain output files, so...are you happy to
> place these two gamess files in the public domain? (If you're not sure
> what this means, please let us know). If not, could you create an
> example file with the same problem that you are happy to place in the
> public domain.
>
> - Noel
>
> 2009/10/16 Mark Monroe <mo...@oc...>:
> > Hi All,
> >
> > I ran across the cclib, and it looks just like what I need. However,
> > when I try and parse gamess exam17 I get an error that I have pasted
> > below.
> >
> > Any ideas? Ultimately I would like to get the vibdisps, vibfreqs, and
> > force constant matrix.
> >
> > the gamess log file I want to parse is attached.
> >
> > Thanks,
> > Mark
> >
> >>>> from cclib.parser import ccopen
> >>>> myfile=ccopen("../gtests/exam17.out")
> >>>> myfile.parse()
> >
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomcoords[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomnos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute gbasis[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute nbasis: 7
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute charge: 0
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute mult: 1
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute homos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute natom: 3
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute scftargets[]
> > Traceback (most recent call last):
> > File "<stdin>", line 1, in <module>
> > File
> > "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py", line
> > 142, in parse
> > self.extract(inputfile, line)
> > File "/usr/lib/python2.5/site-packages/cclib/parser/gamessparser.py",
> > line 350, in extract
> > self.scftargets.append([scftarget])
> > UnboundLocalError: local variable 'scftarget' referenced before
> > assignment
--
written by Karol Langner
Sat Oct 17 17:02:46 CEST 2009
|
|
From: Karol M. L. <kar...@gm...> - 2009-10-16 15:19:30
|
Hi there,
This is one the GAMESS-US standard test files, so we can produce the output
ourselves. Anyway, last year I started testing with all the official
GAMESS tests, but only actually fixed two... exam17 is one of those I
didn't get around to, obviously.
If you could file a bug on sourceforge, then I will certainly fix this...
unless someone else does it first :)
Karol
On Friday 16 October 2009 17:01:01 Noel O'Boyle wrote:
> Hello Mark,
>
> Sorry to hear you're having problems.
>
> We only fix bugs for public domain output files, so...are you happy to
> place these two gamess files in the public domain? (If you're not sure
> what this means, please let us know). If not, could you create an
> example file with the same problem that you are happy to place in the
> public domain.
>
> - Noel
>
> 2009/10/16 Mark Monroe <mo...@oc...>:
> > Hi All,
> >
> > I ran across the cclib, and it looks just like what I need. However,
> > when I try and parse gamess exam17 I get an error that I have pasted
> > below.
> >
> > Any ideas? Ultimately I would like to get the vibdisps, vibfreqs, and
> > force constant matrix.
> >
> > the gamess log file I want to parse is attached.
> >
> > Thanks,
> > Mark
> >
> >>>> from cclib.parser import ccopen
> >>>> myfile=ccopen("../gtests/exam17.out")
> >>>> myfile.parse()
> >
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomcoords[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute atomnos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute gbasis[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute nbasis: 7
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute charge: 0
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute mult: 1
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute homos[]
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute natom: 3
> > [GAMESS ../gtests/exam17.out INFO] Creating attribute scftargets[]
> > Traceback (most recent call last):
> > File "<stdin>", line 1, in <module>
> > File
> > "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py", line
> > 142, in parse
> > self.extract(inputfile, line)
> > File "/usr/lib/python2.5/site-packages/cclib/parser/gamessparser.py",
> > line 350, in extract
> > self.scftargets.append([scftarget])
> > UnboundLocalError: local variable 'scftarget' referenced before
> > assignment
--
written by Karol Langner
Fri Oct 16 17:24:10 CEST 2009
|
|
From: Noel O'B. <bao...@gm...> - 2009-10-16 15:01:08
|
Hello Mark,
Sorry to hear you're having problems.
We only fix bugs for public domain output files, so...are you happy to
place these two gamess files in the public domain? (If you're not sure
what this means, please let us know). If not, could you create an
example file with the same problem that you are happy to place in the
public domain.
- Noel
2009/10/16 Mark Monroe <mo...@oc...>:
> Hi All,
>
> I ran across the cclib, and it looks just like what I need. However,
> when I try and parse gamess exam17 I get an error that I have pasted
> below.
>
> Any ideas? Ultimately I would like to get the vibdisps, vibfreqs, and
> force constant matrix.
>
> the gamess log file I want to parse is attached.
>
> Thanks,
> Mark
>
>>>> from cclib.parser import ccopen
>>>> myfile=ccopen("../gtests/exam17.out")
>>>> myfile.parse()
> [GAMESS ../gtests/exam17.out INFO] Creating attribute atomcoords[]
> [GAMESS ../gtests/exam17.out INFO] Creating attribute atomnos[]
> [GAMESS ../gtests/exam17.out INFO] Creating attribute gbasis[]
> [GAMESS ../gtests/exam17.out INFO] Creating attribute nbasis: 7
> [GAMESS ../gtests/exam17.out INFO] Creating attribute charge: 0
> [GAMESS ../gtests/exam17.out INFO] Creating attribute mult: 1
> [GAMESS ../gtests/exam17.out INFO] Creating attribute homos[]
> [GAMESS ../gtests/exam17.out INFO] Creating attribute natom: 3
> [GAMESS ../gtests/exam17.out INFO] Creating attribute scftargets[]
> Traceback (most recent call last):
> File "<stdin>", line 1, in <module>
> File "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py",
> line 142, in parse
> self.extract(inputfile, line)
> File "/usr/lib/python2.5/site-packages/cclib/parser/gamessparser.py",
> line 350, in extract
> self.scftargets.append([scftarget])
> UnboundLocalError: local variable 'scftarget' referenced before
> assignment
>
>
> ------------------------------------------------------------------------------
> Come build with us! The BlackBerry(R) Developer Conference in SF, CA
> is the only developer event you need to attend this year. Jumpstart your
> developing skills, take BlackBerry mobile applications to market and stay
> ahead of the curve. Join us from November 9 - 12, 2009. Register now!
> http://p.sf.net/sfu/devconference
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>
|
|
From: Mark M. <mo...@oc...> - 2009-10-16 14:51:50
|
Hi All,
I ran across the cclib, and it looks just like what I need. However,
when I try and parse gamess exam17 I get an error that I have pasted
below.
Any ideas? Ultimately I would like to get the vibdisps, vibfreqs, and
force constant matrix.
the gamess log file I want to parse is attached.
Thanks,
Mark
>>> from cclib.parser import ccopen
>>> myfile=ccopen("../gtests/exam17.out")
>>> myfile.parse()
[GAMESS ../gtests/exam17.out INFO] Creating attribute atomcoords[]
[GAMESS ../gtests/exam17.out INFO] Creating attribute atomnos[]
[GAMESS ../gtests/exam17.out INFO] Creating attribute gbasis[]
[GAMESS ../gtests/exam17.out INFO] Creating attribute nbasis: 7
[GAMESS ../gtests/exam17.out INFO] Creating attribute charge: 0
[GAMESS ../gtests/exam17.out INFO] Creating attribute mult: 1
[GAMESS ../gtests/exam17.out INFO] Creating attribute homos[]
[GAMESS ../gtests/exam17.out INFO] Creating attribute natom: 3
[GAMESS ../gtests/exam17.out INFO] Creating attribute scftargets[]
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/usr/lib/python2.5/site-packages/cclib/parser/logfileparser.py",
line 142, in parse
self.extract(inputfile, line)
File "/usr/lib/python2.5/site-packages/cclib/parser/gamessparser.py",
line 350, in extract
self.scftargets.append([scftarget])
UnboundLocalError: local variable 'scftarget' referenced before
assignment
|
|
From: Noel O'B. <bao...@gm...> - 2009-10-09 14:18:34
|
2009/10/9 Karol M. Langner <kar...@gm...>: > Hi, > > Since I have access, I can re-run all our unit tests using g09 and regress > the ones from g03 -- shall I? That'd be great. But I'd just leave the g03 tests as they are. - Noel > - Karol > > On Friday 09 October 2009 15:39:53 bao...@us... wrote: >> Revision: 868 >> http://cclib.svn.sourceforge.net/cclib/?rev=868&view=rev >> Author: baoilleach >> Date: 2009-10-09 13:39:53 +0000 (Fri, 09 Oct 2009) >> >> Log Message: >> ----------- >> First Gaussian 09 log file. ZINDO/S electronic transitions. >> >> Modified Paths: >> -------------- >> trunk/data/regressionfiles.txt >> trunk/src/cclib/parser/gaussianparser.py >> trunk/test/regression.py >> >> >> This was sent by the SourceForge.net collaborative development platform, >> the world's largest Open Source development site. >> >> ------------------------------------------------------------------------ >>------ Come build with us! The BlackBerry(R) Developer Conference in SF, >> CA is the only developer event you need to attend this year. Jumpstart >> your developing skills, take BlackBerry mobile applications to market >> and stay ahead of the curve. Join us from November 9 - 12, 2009. >> Register now! http://p.sf.net/sfu/devconference >> _______________________________________________ >> cclib-svn mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-svn > > > > -- > written by Karol Langner > Fri Oct 9 16:15:30 CEST 2009 > |
|
From: Karol M. L. <kar...@gm...> - 2009-10-09 14:09:36
|
Hi, Since I have access, I can re-run all our unit tests using g09 and regress the ones from g03 -- shall I? - Karol On Friday 09 October 2009 15:39:53 bao...@us... wrote: > Revision: 868 > http://cclib.svn.sourceforge.net/cclib/?rev=868&view=rev > Author: baoilleach > Date: 2009-10-09 13:39:53 +0000 (Fri, 09 Oct 2009) > > Log Message: > ----------- > First Gaussian 09 log file. ZINDO/S electronic transitions. > > Modified Paths: > -------------- > trunk/data/regressionfiles.txt > trunk/src/cclib/parser/gaussianparser.py > trunk/test/regression.py > > > This was sent by the SourceForge.net collaborative development platform, > the world's largest Open Source development site. > > ------------------------------------------------------------------------ >------ Come build with us! The BlackBerry(R) Developer Conference in SF, > CA is the only developer event you need to attend this year. Jumpstart > your developing skills, take BlackBerry mobile applications to market > and stay ahead of the curve. Join us from November 9 - 12, 2009. > Register now! http://p.sf.net/sfu/devconference > _______________________________________________ > cclib-svn mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-svn -- written by Karol Langner Fri Oct 9 16:15:30 CEST 2009 |
|
From: Karol M. L. <kar...@gm...> - 2009-09-07 09:16:18
|
The problem originates from NumPy dtypes, which came with the new version in numpy. If you print out type(atomno) in that code, for some reason you'll get <type 'numpy.int32'> instead of <type 'int'>. I see two solutions - python-openbabel needs to support dtypes (ouch) or convert atomno to an int just in case. I did the second in the last commit. It should work now (although remember that you probably want to pass atomcoords[0] since it is a 3D array now). Cheers, Karol On Monday 07 September 2009 10:23:29 Noel O'Boyle wrote: > I'm afraid I haven't looked at this code for a long time, and it isn't > covered by any tests. > > The OB API will not have changed, so it must be due to some internal > cclib changes. The specific problem appears to be that atomno is not a > Python integer in the code below (or so it seems to me). I will look > into this this evening.... > > - Noel > > 2009/9/5 Adam Tenderholt <a-t...@st...>: > > Hi Noel (and others), > > > > The makeopenbabel bridge function doesn't seem to be working for me. > > I'm currently using OpenBabel version 2.2.1b3 on Fedora Core 11 with > > cclib-0.8, but I was also having this problem in cclib-0.91. > > > > The error is: > > > > File "qmforge.py", line 252, in fileOpen > > self.open(str(filename)) > > File "qmforge.py", line 168, in open > > self.popWidget.setData(data) > > File "/home/adam/QMForge-2.1/src/popwidget.py", line 101, in setData > > self.glWidget.setMolecule(data.atomcoords[0],data.atomnos) > > File "/home/adam/QMForge-2.1/src/glwidget.py", line 140, in > > setMolecule > > self.obmol = makeopenbabel(coords,aonums) > > File "/usr/lib/python2.6/site-packages/cclib/bridge/ > > cclib2openbabel.py", line 28, in makeopenbabel > > obatom.SetAtomicNum(atomno) > > TypeError: in method 'OBAtom_SetAtomicNum', argument 2 of type 'int' > > > > Any thoughts? I can dig through the code, but I figured I'd write in > > case you know what needs to be changed off the top of your head(s). > > > > Thanks, > > > > Adam -- written by Karol Langner Mon Sep 7 10:54:26 CEST 2009 |
|
From: Noel O'B. <bao...@gm...> - 2009-09-07 08:23:42
|
I'm afraid I haven't looked at this code for a long time, and it isn't covered by any tests. The OB API will not have changed, so it must be due to some internal cclib changes. The specific problem appears to be that atomno is not a Python integer in the code below (or so it seems to me). I will look into this this evening.... - Noel 2009/9/5 Adam Tenderholt <a-t...@st...>: > Hi Noel (and others), > > The makeopenbabel bridge function doesn't seem to be working for me. > I'm currently using OpenBabel version 2.2.1b3 on Fedora Core 11 with > cclib-0.8, but I was also having this problem in cclib-0.91. > > The error is: > > File "qmforge.py", line 252, in fileOpen > self.open(str(filename)) > File "qmforge.py", line 168, in open > self.popWidget.setData(data) > File "/home/adam/QMForge-2.1/src/popwidget.py", line 101, in setData > self.glWidget.setMolecule(data.atomcoords[0],data.atomnos) > File "/home/adam/QMForge-2.1/src/glwidget.py", line 140, in > setMolecule > self.obmol = makeopenbabel(coords,aonums) > File "/usr/lib/python2.6/site-packages/cclib/bridge/ > cclib2openbabel.py", line 28, in makeopenbabel > obatom.SetAtomicNum(atomno) > TypeError: in method 'OBAtom_SetAtomicNum', argument 2 of type 'int' > > Any thoughts? I can dig through the code, but I figured I'd write in > case you know what needs to be changed off the top of your head(s). > > Thanks, > > Adam > > > ------------------------------------------------------------------------------ > 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...> - 2009-09-05 01:13:25
|
Hi Noel (and others),
The makeopenbabel bridge function doesn't seem to be working for me.
I'm currently using OpenBabel version 2.2.1b3 on Fedora Core 11 with
cclib-0.8, but I was also having this problem in cclib-0.91.
The error is:
File "qmforge.py", line 252, in fileOpen
self.open(str(filename))
File "qmforge.py", line 168, in open
self.popWidget.setData(data)
File "/home/adam/QMForge-2.1/src/popwidget.py", line 101, in setData
self.glWidget.setMolecule(data.atomcoords[0],data.atomnos)
File "/home/adam/QMForge-2.1/src/glwidget.py", line 140, in
setMolecule
self.obmol = makeopenbabel(coords,aonums)
File "/usr/lib/python2.6/site-packages/cclib/bridge/
cclib2openbabel.py", line 28, in makeopenbabel
obatom.SetAtomicNum(atomno)
TypeError: in method 'OBAtom_SetAtomicNum', argument 2 of type 'int'
Any thoughts? I can dig through the code, but I figured I'd write in
case you know what needs to be changed off the top of your head(s).
Thanks,
Adam
|
|
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 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-0.0000000 C -2.7033199 0.0290839 -3.4770260 0.00 -0.0000000 -0.0000000 -0.0000000 H -1.9839195 0.0078065 -4.1126... [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 > |
|
From: Karol M. L. <kar...@gm...> - 2009-08-21 22:24:07
|
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 |
|
From: Christopher R. <cro...@uo...> - 2009-08-21 22:16:33
|
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 |
|
From: Adam T. <a-t...@st...> - 2009-08-21 21:24:15
|
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 |
|
From: Jonas B. <jas...@ya...> - 2009-08-21 18:37:43
|
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
>
|
|
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 |
|
From: Karol M. L. <kar...@gm...> - 2009-08-21 18:33:37
|
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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