cclib-devel — Developer's mailing list

Re: [cclib-devel] adf and td-dft

[Noel O'B. <bao...@gm...>]

2008/7/18 Adam Tenderholt <a-t...@st...>:
> I'm looking to support parsing TD-DFT calcs in ADF, but we still need
> to create a TD test file (dvb_td). Are there a certain number of
> excitations that should be in this file? Are we handling both triplet
> (spin-forbidden) and singlet (spin-allowed) excited states?

Looking at testTD.py, there's either 5 or 10 excitations. For programs
that calculate triplet and singlet excitations separately, there are
separate tests.

We also have tests for unrestricted calculations, in testTDun.py.

> Adam
>
>
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[cclib-devel] adf and td-dft

[Adam T. <a-t...@st...>]

I'm looking to support parsing TD-DFT calcs in ADF, but we still need  
to create a TD test file (dvb_td). Are there a certain number of  
excitations that should be in this file? Are we handling both triplet  
(spin-forbidden) and singlet (spin-allowed) excited states?

Adam

[cclib-devel] Upgrades on SourceForge may cause problems with wikis

[Noel O'B. <bao...@gm...>]

The forthcoming upgrades on SourceForge (incl. MySQL, PHP) will
probably send all mediawikis offline (incl. BO, cclib, Avogadro,
others?). I'm not sure of an exact timeframe, but it may be worthwhile
backing them up in the near future, and then locking them down until
after the upgrade process...

Noel

Re: [cclib-devel] cclib 0.9b released

[Noel O'B. <bao...@gm...>]

I think it would be unwise at this point to delay cclib 0.9 any more.
We could aim for a 0.91 by a certain date, if you want. However, feel
free to check into the trunk, but I'd appreciate if the log messages
are clearly marked as not being bug fixes.

Noel

2008/6/17 Adam Tenderholt <a-t...@st...>:
> Awesome.
>
> Are we now considering the cclib-0.9 branch feature frozen? I've been
> considering implementing a few helper scripts along the lines of ccget
> (names negotiable):
>
> 1) checkconv. Parse optimizations and print deviations from convergence (ala
> GaussSum) in the terminal window. Depends on gnuplot and gnuplot-py. I've
> been using it on clusters so that I don't have to copy the logfile to my
> computer just to see whether an optimization is stuck in some oscillation.
>
> 2) getcoords. Parse optimization and pull out coordinates (default last
> step) and save as an xyz file.
>
> 3) fragment_analysis: Convert from atomic basis to fragment basis,
> essentially the first few steps of CDA but more than two fragments can be
> used.
>
> Adam
>
>
> On Jun 16, 2008, at 11:41 PM, Noel O'Boyle wrote:
>
>> Hello all,
>>
>> It's been a while, but I've made a beta release of cclib 0.9. I'd be
>> hoping to get out the final release by the end of the month.
>>
>> I'd appreciate if you could test it out, update the Changelog as
>> appropriate, and update the documentation, particularly for changes
>> you've introduced yourself.
>>
>> I also note that the Front Page of the wiki should probably been
>> updated to have the literature reference, as well as Karol's name.
>>
>> Noel
>>
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>
>

Re: [cclib-devel] cclib 0.9b released

[Adam T. <a-t...@st...>]

Awesome.

Are we now considering the cclib-0.9 branch feature frozen? I've been  
considering implementing a few helper scripts along the lines of ccget  
(names negotiable):

1) checkconv. Parse optimizations and print deviations from  
convergence (ala GaussSum) in the terminal window. Depends on gnuplot  
and gnuplot-py. I've been using it on clusters so that I don't have to  
copy the logfile to my computer just to see whether an optimization is  
stuck in some oscillation.

2) getcoords. Parse optimization and pull out coordinates (default  
last step) and save as an xyz file.

3) fragment_analysis: Convert from atomic basis to fragment basis,  
essentially the first few steps of CDA but more than two fragments can  
be used.

Adam


On Jun 16, 2008, at 11:41 PM, Noel O'Boyle wrote:

> Hello all,
>
> It's been a while, but I've made a beta release of cclib 0.9. I'd be
> hoping to get out the final release by the end of the month.
>
> I'd appreciate if you could test it out, update the Changelog as
> appropriate, and update the documentation, particularly for changes
> you've introduced yourself.
>
> I also note that the Front Page of the wiki should probably been
> updated to have the literature reference, as well as Karol's name.
>
> Noel
>
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> Check out the new SourceForge.net Marketplace.
> It's the best place to buy or sell services for
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Re: [cclib-devel] cclib 0.9b released

[Karol M. L. <kar...@gm...>]

Hi!

On Tuesday 17 June 2008, Noel O'Boyle wrote:
> Hello all,
>
> It's been a while, but I've made a beta release of cclib 0.9. I'd
> be hoping to get out the final release by the end of the month.
>
> I'd appreciate if you could test it out, update the Changelog as
> appropriate, and update the documentation, particularly for changes
> you've introduced yourself.
I don't think there is much more to add to the changelog.

> I also note that the Front Page of the wiki should probably been
> updated to have the literature reference, as well as Karol's name.
Did that. Also, tried to make ti clearer with sections. Please revise 
as needed.

Cheers,
Karol

-- 
written by Karol Langner
Tue Jun 17 10:28:14 CEST 2008

[cclib-devel] cclib 0.9b released

[Noel O'B. <bao...@gm...>]

Hello all,

It's been a while, but I've made a beta release of cclib 0.9. I'd be
hoping to get out the final release by the end of the month.

I'd appreciate if you could test it out, update the Changelog as
appropriate, and update the documentation, particularly for changes
you've introduced yourself.

I also note that the Front Page of the wiki should probably been
updated to have the literature reference, as well as Karol's name.

Noel

Re: [cclib-devel] broken vibdisps

[Adam T. <a-t...@st...>]

> I would say that this is a regression, and so belongs in
> regressions.py. I would just do (1) but rather than save it to a text
> file I would just paste it into regression.py. Perhaps in future we
> should add a regression test to regression.py before rewriting
> sections.

I agree that it's a regression and so should go into regressions.py.  
And yes, we should probably make sure we have a regression test before  
rewriting sections.

> Is there any way of protecting against this particular sort of error
> in parsers, for example, by considering the effect of the error? I
> haven't checked but I think it caused the same data to be included
> several times as x, y, and z. Maybe we can test for this in testvib?

The error basically caused the first frequency of a set of three to be  
parsed correctly (ie. [x1, y1, z1]) while the second and third  
frequencies were parsed as [y1, z1, x2] and [z1, x2, y2], respectively.

Adam

Re: [cclib-devel] broken vibdisps

[Noel O'B. <bao...@gm...>]

2008/5/30 Adam Tenderholt <a-t...@st...>:
> So I fixed this bug. Now we should discuss how we want to update the
> testvib script to look at displacements. I have two ideas:
>
> 1) Take the block of displacements, save it to a text file, and have
> the script compare parsed frequencies to those.
>
> 2) Create a regression file that creates a NRVS spectrum (how I
> originally found the bug) so we can visually compare to some reference.

I would say that this is a regression, and so belongs in
regressions.py. I would just do (1) but rather than save it to a text
file I would just paste it into regression.py. Perhaps in future we
should add a regression test to regression.py before rewriting
sections.

Is there any way of protecting against this particular sort of error
in parsers, for example, by considering the effect of the error? I
haven't checked but I think it caused the same data to be included
several times as x, y, and z. Maybe we can test for this in testvib?

> Adam
>
> On May 29, 2008, at 2:31 PM, Adam Tenderholt wrote:
>
>> I've just discovered that the vibdisps of dvb_ir (and others) isn't
>> parsed correctly in cclib 0.8. I think it is an off-by-one error, but
>> I haven't investigated fully. It probably wasn't caught until now
>> because the testvib script doesn't look at displacements yet.
>>
>> Adam
>>
>>
>>
>>
>> -------------------------------------------------------------------------
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>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>
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Re: [cclib-devel] broken vibdisps

[Adam T. <a-t...@st...>]

So I fixed this bug. Now we should discuss how we want to update the  
testvib script to look at displacements. I have two ideas:

1) Take the block of displacements, save it to a text file, and have  
the script compare parsed frequencies to those.

2) Create a regression file that creates a NRVS spectrum (how I  
originally found the bug) so we can visually compare to some reference.

Adam

On May 29, 2008, at 2:31 PM, Adam Tenderholt wrote:

> I've just discovered that the vibdisps of dvb_ir (and others) isn't
> parsed correctly in cclib 0.8. I think it is an off-by-one error, but
> I haven't investigated fully. It probably wasn't caught until now
> because the testvib script doesn't look at displacements yet.
>
> Adam
>
>
>
>
> -------------------------------------------------------------------------
> This SF.net email is sponsored by: Microsoft
> Defy all challenges. Microsoft(R) Visual Studio 2008.
> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

[cclib-devel] broken vibdisps

[Adam T. <a-t...@st...>]

I've just discovered that the vibdisps of dvb_ir (and others) isn't  
parsed correctly in cclib 0.8. I think it is an off-by-one error, but  
I haven't investigated fully. It probably wasn't caught until now  
because the testvib script doesn't look at displacements yet.

Adam

Re: [cclib-devel] Test files

[Karol M. L. <kar...@gm...>]

On Thursday 22 May 2008, Noel O'Boyle wrote:
> Just some housekeeping - some files were recently added to the
> regression suite. Could you confirm that these files are public
> domain?
>
> Noel

 I added ptnh3_2_H2O_2_2plus from Jaguar7.0 recently. I didn't notice 
it then, but the file was sent only to me by Jean-Didier, and he 
didn't specify whether it is public.

 So I'm CC-ing him this email - hopefully he will make it clear to us 
if we can consider the file public domain and use it as a test file.

Cheers,
Karol

-- 
written by Karol Langner
Fri May 23 00:09:37 CEST 2008

Re: [cclib-devel] New release

[Karol M. L. <kar...@gm...>]

On Wednesday 21 May 2008, Noel O'Boyle wrote:
> But this is exactly what we are doing, except that "now" for me,
> means a few weeks time. I've got various excuses like grant
> deadlines, and a talk to prepare, but I guess the real reason is
> that it doesn't seem to be quite urgent. It takes a bit of time to
> prepare a release - is there any strong reason you would like to
> see it out by the end of this month, rather than next?
>
> Noel

No reason at all, but I didn't know it's mcuh time.

- Karol

> 2008/5/21 Karol M. Langner <kar...@gm...>:
> > Why not make a quick bug-fix release now (there have been quite a
> > few things fixed) and concentrate on a larger release later?
> >
> > - Karol
> >
> > On Thursday 15 May 2008, Noel O'Boyle wrote:
> >> Ditto. I think we are in agreement on this. Any major
> >> development should be done on a branch after this point.
> >>
> >> Noel
> >>
> >> 2008/5/14 Karol M. Langner <kar...@gm...>:
> >> > On Wednesday 14 May 2008, Adam Tenderholt wrote:
> >> >> The regression script looks fine to me now. I wonder if it
> >> >> was because I was using the trunk regression.py script while
> >> >> having another branch/ tag of cclib installed.
> >> >
> >> > I have no problem with that regression file.
> >> >
> >> >> If everyone else is on board for getting a new release out at
> >> >> the end of June, I'm up for it. Is this going to mainly be a
> >> >> bug-fix release or are we adding significant new features? We
> >> >> should probably move this discussion into a new thread.
> >> >
> >> > I would opt for a quick release in June that concentrates on
> >> > bug fixes, and then follow up with the next major release, if
> >> > we find the time and new stuff gets done.
> >> >
> >> > Karol

-- 
written by Karol Langner
Thu May 22 23:01:57 CEST 2008

Re: [cclib-devel] Test files

[Adam T. <a-t...@st...>]

The WH6 files are public domain.

Adam

On May 21, 2008, at 11:58 PM, Noel O'Boyle wrote:

> Just some housekeeping - some files were recently added to the
> regression suite. Could you confirm that these files are public
> domain?
>
> Noel
>
> -------------------------------------------------------------------------
> This SF.net email is sponsored by: Microsoft
> Defy all challenges. Microsoft(R) Visual Studio 2008.
> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

[cclib-devel] Test files

[Noel O'B. <bao...@gm...>]

Just some housekeeping - some files were recently added to the
regression suite. Could you confirm that these files are public
domain?

Noel

Re: [cclib-devel] New release

[Noel O'B. <bao...@gm...>]

But this is exactly what we are doing, except that "now" for me, means
a few weeks time. I've got various excuses like grant deadlines, and a
talk to prepare, but I guess the real reason is that it doesn't seem
to be quite urgent. It takes a bit of time to prepare a release - is
there any strong reason you would like to see it out by the end of
this month, rather than next?

Noel

2008/5/21 Karol M. Langner <kar...@gm...>:
> Why not make a quick bug-fix release now (there have been quite a few
> things fixed) and concentrate on a larger release later?
>
> - Karol
>
> On Thursday 15 May 2008, Noel O'Boyle wrote:
>> Ditto. I think we are in agreement on this. Any major development
>> should be done on a branch after this point.
>>
>> Noel
>>
>> 2008/5/14 Karol M. Langner <kar...@gm...>:
>> > On Wednesday 14 May 2008, Adam Tenderholt wrote:
>> >> The regression script looks fine to me now. I wonder if it was
>> >> because I was using the trunk regression.py script while having
>> >> another branch/ tag of cclib installed.
>> >
>> > I have no problem with that regression file.
>> >
>> >> If everyone else is on board for getting a new release out at
>> >> the end of June, I'm up for it. Is this going to mainly be a
>> >> bug-fix release or are we adding significant new features? We
>> >> should probably move this discussion into a new thread.
>> >
>> > I would opt for a quick release in June that concentrates on bug
>> > fixes, and then follow up with the next major release, if we find
>> > the time and new stuff gets done.
>> >
>> > Karol
>
> --
> written by Karol Langner
> Wed May 21 11:56:12 CEST 2008
>

Re: [cclib-devel] New release

[Karol M. L. <kar...@gm...>]

Why not make a quick bug-fix release now (there have been quite a few 
things fixed) and concentrate on a larger release later?

- Karol

On Thursday 15 May 2008, Noel O'Boyle wrote:
> Ditto. I think we are in agreement on this. Any major development
> should be done on a branch after this point.
>
> Noel
>
> 2008/5/14 Karol M. Langner <kar...@gm...>:
> > On Wednesday 14 May 2008, Adam Tenderholt wrote:
> >> The regression script looks fine to me now. I wonder if it was
> >> because I was using the trunk regression.py script while having
> >> another branch/ tag of cclib installed.
> >
> > I have no problem with that regression file.
> >
> >> If everyone else is on board for getting a new release out at
> >> the end of June, I'm up for it. Is this going to mainly be a
> >> bug-fix release or are we adding significant new features? We
> >> should probably move this discussion into a new thread.
> >
> > I would opt for a quick release in June that concentrates on bug
> > fixes, and then follow up with the next major release, if we find
> > the time and new stuff gets done.
> >
> > Karol

-- 
written by Karol Langner
Wed May 21 11:56:12 CEST 2008

[cclib-devel] New release

[Noel O'B. <bao...@gm...>]

Ditto. I think we are in agreement on this. Any major development
should be done on a branch after this point.

Noel

2008/5/14 Karol M. Langner <kar...@gm...>:
> On Wednesday 14 May 2008, Adam Tenderholt wrote:
>> The regression script looks fine to me now. I wonder if it was
>> because I was using the trunk regression.py script while having
>> another branch/ tag of cclib installed.
>
> I have no problem with that regression file.
>
>> If everyone else is on board for getting a new release out at the
>> end of June, I'm up for it. Is this going to mainly be a bug-fix
>> release or are we adding significant new features? We should
>> probably move this discussion into a new thread.
>
> I would opt for a quick release in June that concentrates on bug
> fixes, and then follow up with the next major release, if we find the
> time and new stuff gets done.
>
> Karol
>
>> Adam
>>
>> On May 14, 2008, at 12:04 AM, Noel O'Boyle wrote:
>> > This is likely to be an error by me at some point. I'll look into
>> > it. BTW, I think it's time for us to get out a release. How about
>> > the end of June? (I've a lot of stuff happenining at the start of
>> > June, so anything sooner would be a bit optimistic)
>> >
>> > 2008/5/13 Adam Tenderholt <a-t...@st...>:
>> >> Anyone else having problems with the regression test script
>> >> dying prematurely?
>> >>
>> >> Traceback (most recent call last):
>> >>   File "regression.py", line 238, in ?
>> >>     main()
>> >>   File "regression.py", line 218, in main
>> >>     eval(fnname)(data) # Run the test
>> >>   File "regression.py", line 33, in
>> >> testGAMESS_basicPCGAMESS_dvb_td_out
>> >>     assert len(logfile.etoscs) == 5
>> >> AttributeError: 'ccData' object has no attribute 'etoscs'
>> >>
>> >> This is with revision 811 on trunk. I didn't want to change
>> >> anything about the script to fix it in case there is some
>> >> underlying problem with the PCGAMESS parser.
>> >>
>> >> Adam
>
> --
> written by Karol Langner
> Wed May 14 22:26:02 CEST 2008
>

Re: [cclib-devel] regressions

[Karol M. L. <kar...@gm...>]

On Wednesday 14 May 2008, Adam Tenderholt wrote:
> The regression script looks fine to me now. I wonder if it was
> because I was using the trunk regression.py script while having
> another branch/ tag of cclib installed.

I have no problem with that regression file.

> If everyone else is on board for getting a new release out at the
> end of June, I'm up for it. Is this going to mainly be a bug-fix
> release or are we adding significant new features? We should
> probably move this discussion into a new thread.

I would opt for a quick release in June that concentrates on bug 
fixes, and then follow up with the next major release, if we find the 
time and new stuff gets done.

Karol

> Adam
>
> On May 14, 2008, at 12:04 AM, Noel O'Boyle wrote:
> > This is likely to be an error by me at some point. I'll look into
> > it. BTW, I think it's time for us to get out a release. How about
> > the end of June? (I've a lot of stuff happenining at the start of
> > June, so anything sooner would be a bit optimistic)
> >
> > 2008/5/13 Adam Tenderholt <a-t...@st...>:
> >> Anyone else having problems with the regression test script
> >> dying prematurely?
> >>
> >> Traceback (most recent call last):
> >>   File "regression.py", line 238, in ?
> >>     main()
> >>   File "regression.py", line 218, in main
> >>     eval(fnname)(data) # Run the test
> >>   File "regression.py", line 33, in
> >> testGAMESS_basicPCGAMESS_dvb_td_out
> >>     assert len(logfile.etoscs) == 5
> >> AttributeError: 'ccData' object has no attribute 'etoscs'
> >>
> >> This is with revision 811 on trunk. I didn't want to change
> >> anything about the script to fix it in case there is some
> >> underlying problem with the PCGAMESS parser.
> >>
> >> Adam

-- 
written by Karol Langner
Wed May 14 22:26:02 CEST 2008

Re: [cclib-devel] regressions

[Adam T. <a-t...@st...>]

The regression script looks fine to me now. I wonder if it was because  
I was using the trunk regression.py script while having another branch/ 
tag of cclib installed.

If everyone else is on board for getting a new release out at the end  
of June, I'm up for it. Is this going to mainly be a bug-fix release  
or are we adding significant new features? We should probably move  
this discussion into a new thread.

Adam



On May 14, 2008, at 12:04 AM, Noel O'Boyle wrote:

> This is likely to be an error by me at some point. I'll look into it.
> BTW, I think it's time for us to get out a release. How about the end
> of June? (I've a lot of stuff happenining at the start of June, so
> anything sooner would be a bit optimistic)
>
> 2008/5/13 Adam Tenderholt <a-t...@st...>:
>> Anyone else having problems with the regression test script dying
>> prematurely?
>>
>> Traceback (most recent call last):
>>   File "regression.py", line 238, in ?
>>     main()
>>   File "regression.py", line 218, in main
>>     eval(fnname)(data) # Run the test
>>   File "regression.py", line 33, in  
>> testGAMESS_basicPCGAMESS_dvb_td_out
>>     assert len(logfile.etoscs) == 5
>> AttributeError: 'ccData' object has no attribute 'etoscs'
>>
>> This is with revision 811 on trunk. I didn't want to change anything
>> about the script to fix it in case there is some underlying problem
>> with the PCGAMESS parser.
>>
>> Adam
>>
>>
>> -------------------------------------------------------------------------
>> This SF.net email is sponsored by: Microsoft
>> Defy all challenges. Microsoft(R) Visual Studio 2008.
>> http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>
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Re: [cclib-devel] regressions

[Noel O'B. <bao...@gm...>]

This is likely to be an error by me at some point. I'll look into it.
BTW, I think it's time for us to get out a release. How about the end
of June? (I've a lot of stuff happenining at the start of June, so
anything sooner would be a bit optimistic)

2008/5/13 Adam Tenderholt <a-t...@st...>:
> Anyone else having problems with the regression test script dying
>  prematurely?
>
>  Traceback (most recent call last):
>    File "regression.py", line 238, in ?
>      main()
>    File "regression.py", line 218, in main
>      eval(fnname)(data) # Run the test
>    File "regression.py", line 33, in testGAMESS_basicPCGAMESS_dvb_td_out
>      assert len(logfile.etoscs) == 5
>  AttributeError: 'ccData' object has no attribute 'etoscs'
>
>  This is with revision 811 on trunk. I didn't want to change anything
>  about the script to fix it in case there is some underlying problem
>  with the PCGAMESS parser.
>
>  Adam
>
>
>  -------------------------------------------------------------------------
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>  Defy all challenges. Microsoft(R) Visual Studio 2008.
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[cclib-devel] regressions

[Adam T. <a-t...@st...>]

Anyone else having problems with the regression test script dying  
prematurely?

Traceback (most recent call last):
   File "regression.py", line 238, in ?
     main()
   File "regression.py", line 218, in main
     eval(fnname)(data) # Run the test
   File "regression.py", line 33, in testGAMESS_basicPCGAMESS_dvb_td_out
     assert len(logfile.etoscs) == 5
AttributeError: 'ccData' object has no attribute 'etoscs'

This is with revision 811 on trunk. I didn't want to change anything  
about the script to fix it in case there is some underlying problem  
with the PCGAMESS parser.

Adam

[cclib-devel] Fwd: Re: Problem with parsing Jaguar run.

[Karol M. L. <kar...@gm...>]

Jean,

 I am sorry for taking so long, especially since it was so easy to 
make it work. I've commited the fix to our repository, and added your 
output file to our regression suite.

 If you don't want to bother with checking out the repository, you can 
download the newest source package from here (revision 811):
http://www.mml.ch.pwr.wroc.pl/langner/

 Let us know if it works OK,
Karol

On Thursday 17 April 2008, Jean-Didier Maréchal wrote:
> OK! No prob
>
> Cheers
> JD
>
> On Thu, 2008-04-17 at 00:43 +0200, Karol Langner wrote:
> > Hi,
> >
> >  Sorry, I haven´t looked at it yet, I'm off on a conference ontil
> > friday evening. But I will get around to it, hopefully over the
> > weekend.
> >
> > Cheers,
> > Karol
> >
> >
> > On 4/8/08, Jean-Didier Maréchal <jea...@ua...>
> > wrote: Hi Karol,
> >         sorry to bother you because I am sure you have plenty of
> >         things to do,
> >         but did you manage to see the problem with my files?
> >
> >         All the best,
> >         JD

-- 
written by Karol Langner
Tue May 13 21:30:19 CEST 2008
-- 
written by Karol Langner
Tue May 13 21:48:51 CEST 2008

Re: [cclib-devel] cclib support for NWChem

[Noel O'B. <bao...@gm...>]

OK, Jeff, the NWChem parser is ready to rock.

The work flow is something like:
(1) Add some code to the nwchemparser.py
(2) Run "python setup.py install"
(3) Run "python testSP.py NWChem" (or just "python testSP.py")
(4) "svn commit"

Keep repeating until all the tests pass. :-) The SP is for single
point. These are the only test files that are currently uploaded.

Noel

On 17/04/2008, Noel O'Boyle <bao...@gm...> wrote:
> OK - welcome to cclib! I'll start sorting out the parser...
>
>
>  Noel
>
>
>  On 15/04/2008, Jeff Hammond <jef...@gm...> wrote:
>  > Noel,
>  >
>  >  This is my sourceforge account: jeff_science.
>  >
>  >  Thanks for all your help at the ACS.  I'll let you know when I make
>  >  some progress.
>  >
>  >  Best,
>  >
>  >
>  >  On Tue, Apr 15, 2008 at 10:18 AM, Noel O'Boyle <bao...@gm...> wrote:
>  >  > I met with Jeff at the ACS and we had a good discussion. I took him
>  >  >  through the basics of parsing, and we discussed what exactly he wants
>  >  >  to get from cclib. One of the things he is keen on, is to be able to
>  >  >  handle jobs consisting of multiple runs.
>  >  >
>  >  >  First of all, we need to get you up and running as a developer. You'll
>  >  >  have to create a sourceforge (SF) account, and send us your username.
>  >  >  Next we need to get a working parser set up with failing tests. Karol
>  >  >  has started this. I'll get it set up to fail some tests. We also need
>  >  >  several test files to get started - we've a list of the files we need
>  >  >  on the wiki (I will update this in the next few minutes):
>  >  >  http://cclib.sourceforge.net/wiki/index.php?title=Tests
>  >  >
>  >  >  That should be enough to get you going, right?
>  >  >
>  >  >  Noel
>  >  >
>  >
>  >
>  >
>  >
>  > --
>  >  Jeff Hammond
>  >  The University of Chicago
>  >
>

Re: [cclib-devel] cclib support for NWChem

[Noel O'B. <bao...@gm...>]

OK - welcome to cclib! I'll start sorting out the parser...

Noel

On 15/04/2008, Jeff Hammond <jef...@gm...> wrote:
> Noel,
>
>  This is my sourceforge account: jeff_science.
>
>  Thanks for all your help at the ACS.  I'll let you know when I make
>  some progress.
>
>  Best,
>
>
>  On Tue, Apr 15, 2008 at 10:18 AM, Noel O'Boyle <bao...@gm...> wrote:
>  > I met with Jeff at the ACS and we had a good discussion. I took him
>  >  through the basics of parsing, and we discussed what exactly he wants
>  >  to get from cclib. One of the things he is keen on, is to be able to
>  >  handle jobs consisting of multiple runs.
>  >
>  >  First of all, we need to get you up and running as a developer. You'll
>  >  have to create a sourceforge (SF) account, and send us your username.
>  >  Next we need to get a working parser set up with failing tests. Karol
>  >  has started this. I'll get it set up to fail some tests. We also need
>  >  several test files to get started - we've a list of the files we need
>  >  on the wiki (I will update this in the next few minutes):
>  >  http://cclib.sourceforge.net/wiki/index.php?title=Tests
>  >
>  >  That should be enough to get you going, right?
>  >
>  >  Noel
>  >
>
>
>
>
> --
>  Jeff Hammond
>  The University of Chicago
>