cclib-devel — Developer's mailing list

Re: [cclib-devel] Choices about Mediawiki

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

Our wiki seems to be back up to normal. Editing works, etc. In fact,
it seems a lot faster now. Yay!

Noel

2008/9/27 Noel O'Boyle <bao...@gm...>:
> 2008/9/24 Adam Tenderholt <a-t...@st...>:
>> I guess I don't understand what changed on sourceforge. Were we in charge of
>> actually setting up the wiki (and its software) before,
> Yes. We set one up in our project web space.
>
>> and now they provide
>> that for us?
> Yes. They now have three hosted applications which we can opt into.
> These are hosted by SF, not in our project web space.
>
>> But we can still keep our current (old) wiki?
> It looks like we can. Basically, they've gone thru a whole upgrade,
> moved directories around, renamed the sql servers, so I needed to
> update some of the config files, etc. (and I'm still not done). It
> looks like this is the best option for the moment, as they don't allow
> import into the hosted mediawiki.
>
>> Adam
>>
>> On Sep 24, 2008, at 4:12 AM, Noel O'Boyle wrote:
>>
>>> Actually, I've tried to renable our current wiki and I have gotten 80%
>>> of the way. Currently, the website is back up, but editing is not
>>> possible. I think they've renamed the databases so I need to change
>>> some settings. That's a job for another day...
>>>
>>> Noel
>>>
>>> 2008/9/24 Noel O'Boyle <bao...@gm...>:
>>>>
>>>> Hello all,
>>>>
>>>> I've been looking at the hosted MW (MediaWiki) on SF as we need to do
>>>> something about our own MW. Unfortunately, it is currently not
>>>> possible to import a database into the hosted MW, nor is it possible
>>>> to use Special:Import to import the text directly. While the former is
>>>> unlikely to be possible for a while (apparently it's on the To Do
>>>> list), the latter is described as Urgent in a recent Feature Request
>>>>
>>>> (http://sourceforge.net/tracker/?func=detail&aid=2107929&group_id=1&atid=200001).
>>>>
>>>> The hosted MW is at apps.sf.net/mediawiki/cclib.
>>>>
>>>> Right now, I can copy and paste the contents of our old wiiki into the
>>>> hosted MW. This is boring tedious work but it shouldn't take too long.
>>>> On the downside, we lose our wiki history. Does anyone care about
>>>> this? I don't think our history is worth that much and am happy to go
>>>> ahead and never have to worry about maintaining a MW in future.
>>>>
>>>> Thoughts?
>>>>
>>>> Noel
>>>>
>>>
>>> -------------------------------------------------------------------------
>>> This SF.Net email is sponsored by the Moblin Your Move Developer's
>>> challenge
>>> Build the coolest Linux based applications with Moblin SDK & win great
>>> prizes
>>> Grand prize is a trip for two to an Open Source event anywhere in the
>>> world
>>> http://moblin-contest.org/redirect.php?banner_id=100&url=/
>>> _______________________________________________
>>> cclib-devel mailing list
>>> ccl...@li...
>>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>>
>>
>

Re: [cclib-devel] Choices about Mediawiki

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

2008/9/24 Adam Tenderholt <a-t...@st...>:
> I guess I don't understand what changed on sourceforge. Were we in charge of
> actually setting up the wiki (and its software) before,
Yes. We set one up in our project web space.

> and now they provide
> that for us?
Yes. They now have three hosted applications which we can opt into.
These are hosted by SF, not in our project web space.

> But we can still keep our current (old) wiki?
It looks like we can. Basically, they've gone thru a whole upgrade,
moved directories around, renamed the sql servers, so I needed to
update some of the config files, etc. (and I'm still not done). It
looks like this is the best option for the moment, as they don't allow
import into the hosted mediawiki.

> Adam
>
> On Sep 24, 2008, at 4:12 AM, Noel O'Boyle wrote:
>
>> Actually, I've tried to renable our current wiki and I have gotten 80%
>> of the way. Currently, the website is back up, but editing is not
>> possible. I think they've renamed the databases so I need to change
>> some settings. That's a job for another day...
>>
>> Noel
>>
>> 2008/9/24 Noel O'Boyle <bao...@gm...>:
>>>
>>> Hello all,
>>>
>>> I've been looking at the hosted MW (MediaWiki) on SF as we need to do
>>> something about our own MW. Unfortunately, it is currently not
>>> possible to import a database into the hosted MW, nor is it possible
>>> to use Special:Import to import the text directly. While the former is
>>> unlikely to be possible for a while (apparently it's on the To Do
>>> list), the latter is described as Urgent in a recent Feature Request
>>>
>>> (http://sourceforge.net/tracker/?func=detail&aid=2107929&group_id=1&atid=200001).
>>>
>>> The hosted MW is at apps.sf.net/mediawiki/cclib.
>>>
>>> Right now, I can copy and paste the contents of our old wiiki into the
>>> hosted MW. This is boring tedious work but it shouldn't take too long.
>>> On the downside, we lose our wiki history. Does anyone care about
>>> this? I don't think our history is worth that much and am happy to go
>>> ahead and never have to worry about maintaining a MW in future.
>>>
>>> Thoughts?
>>>
>>> Noel
>>>
>>
>> -------------------------------------------------------------------------
>> This SF.Net email is sponsored by the Moblin Your Move Developer's
>> challenge
>> Build the coolest Linux based applications with Moblin SDK & win great
>> prizes
>> Grand prize is a trip for two to an Open Source event anywhere in the
>> world
>> http://moblin-contest.org/redirect.php?banner_id=100&url=/
>> _______________________________________________
>> cclib-devel mailing list
>> ccl...@li...
>> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>
>

Re: [cclib-devel] Choices about Mediawiki

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

I guess I don't understand what changed on sourceforge. Were we in  
charge of actually setting up the wiki (and its software) before, and  
now they provide that for us? But we can still keep our current (old)  
wiki?

Adam

On Sep 24, 2008, at 4:12 AM, Noel O'Boyle wrote:

> Actually, I've tried to renable our current wiki and I have gotten 80%
> of the way. Currently, the website is back up, but editing is not
> possible. I think they've renamed the databases so I need to change
> some settings. That's a job for another day...
>
> Noel
>
> 2008/9/24 Noel O'Boyle <bao...@gm...>:
>> Hello all,
>>
>> I've been looking at the hosted MW (MediaWiki) on SF as we need to do
>> something about our own MW. Unfortunately, it is currently not
>> possible to import a database into the hosted MW, nor is it possible
>> to use Special:Import to import the text directly. While the former  
>> is
>> unlikely to be possible for a while (apparently it's on the To Do
>> list), the latter is described as Urgent in a recent Feature Request
>> (http://sourceforge.net/tracker/?func=detail&aid=2107929&group_id=1&atid=200001 
>> ).
>>
>> The hosted MW is at apps.sf.net/mediawiki/cclib.
>>
>> Right now, I can copy and paste the contents of our old wiiki into  
>> the
>> hosted MW. This is boring tedious work but it shouldn't take too  
>> long.
>> On the downside, we lose our wiki history. Does anyone care about
>> this? I don't think our history is worth that much and am happy to go
>> ahead and never have to worry about maintaining a MW in future.
>>
>> Thoughts?
>>
>> Noel
>>
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's  
> challenge
> Build the coolest Linux based applications with Moblin SDK & win  
> great prizes
> Grand prize is a trip for two to an Open Source event anywhere in  
> the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

Re: [cclib-devel] Fwd: Gaussian PBC

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

> Also, Mayer bond orders are twice as much as they should  be in
> Gaussian outputs.
> You can confirm that with any Gaussian run. Somehow along the way
> cclib overmultiplies the values by two.

Yeah, I'm aware of this, although I'm pretty sure it's only affects  
restricted calculations. Can you confirm that this is your case?

Adam

Re: [cclib-devel] Choices about Mediawiki

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

Actually, I've tried to renable our current wiki and I have gotten 80%
of the way. Currently, the website is back up, but editing is not
possible. I think they've renamed the databases so I need to change
some settings. That's a job for another day...

Noel

2008/9/24 Noel O'Boyle <bao...@gm...>:
> Hello all,
>
> I've been looking at the hosted MW (MediaWiki) on SF as we need to do
> something about our own MW. Unfortunately, it is currently not
> possible to import a database into the hosted MW, nor is it possible
> to use Special:Import to import the text directly. While the former is
> unlikely to be possible for a while (apparently it's on the To Do
> list), the latter is described as Urgent in a recent Feature Request
> (http://sourceforge.net/tracker/?func=detail&aid=2107929&group_id=1&atid=200001).
>
> The hosted MW is at apps.sf.net/mediawiki/cclib.
>
> Right now, I can copy and paste the contents of our old wiiki into the
> hosted MW. This is boring tedious work but it shouldn't take too long.
> On the downside, we lose our wiki history. Does anyone care about
> this? I don't think our history is worth that much and am happy to go
> ahead and never have to worry about maintaining a MW in future.
>
> Thoughts?
>
> Noel
>

[cclib-devel] Choices about Mediawiki

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

Hello all,

I've been looking at the hosted MW (MediaWiki) on SF as we need to do
something about our own MW. Unfortunately, it is currently not
possible to import a database into the hosted MW, nor is it possible
to use Special:Import to import the text directly. While the former is
unlikely to be possible for a while (apparently it's on the To Do
list), the latter is described as Urgent in a recent Feature Request
(http://sourceforge.net/tracker/?func=detail&aid=2107929&group_id=1&atid=200001).

The hosted MW is at apps.sf.net/mediawiki/cclib.

Right now, I can copy and paste the contents of our old wiiki into the
hosted MW. This is boring tedious work but it shouldn't take too long.
On the downside, we lose our wiki history. Does anyone care about
this? I don't think our history is worth that much and am happy to go
ahead and never have to worry about maintaining a MW in future.

Thoughts?

Noel

[cclib-devel] Fwd: Gaussian PBC

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

---------- Forwarded message ----------
From: Nuno A. G. Bandeira <nun...@is...>
Date: 2008/9/22
Subject: Re: [cclib-devel] Gaussian PBC
To: Noel O'Boyle <bao...@gm...>


Hi!
>
> Regarding PBC, I think it is an easy fix (although I could be wrong).
> I have a feeling this has been fixed in SVN or that I have a test file
> somewhere. Just in case, can you send us a small test file (public
> domain and zipped please) that I can look at...?
>

I think the problem is the coordinate read out which isn't parsed correctly.

Anyway here's one example from the manual.



--
Nuno A. G. Bandeira, AMRSC  Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group, Faculty of Science
University of Lisbon - C8 building, Campo Grande, 1749-016
Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon
--

[cclib-devel] Fwd: Gaussian PBC

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

---------- Forwarded message ----------
From: Nuno A. G. Bandeira <nun...@is...>
Date: 2008/9/23
Subject: Re: [cclib-devel] Gaussian PBC
To: Noel O'Boyle <bao...@gm...>



Also, Mayer bond orders are twice as much as they should  be in
Gaussian outputs.
You can confirm that with any Gaussian run. Somehow along the way
cclib overmultiplies the values by two.

Best,
Nuno

--
Nuno A. G. Bandeira, AMRSC  Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group, Faculty of Science
University of Lisbon - C8 building, Campo Grande, 1749-016
Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon
--

Re: [cclib-devel] cclib website

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

The website used to be at cclib.sourceforge.net. Unfortunately, it's  
now saying that we don't have permission to access the wiki  
subdirectory. Noel, do you know anything about this?

Adam

On Sep 23, 2008, at 10:35 AM, Nuno A. G. Bandeira wrote:

> Strange error message from the cclib website
>
> An error has been encountered in accessing this page.
>
> 1. Server: www.cclib.sourceforge.net
> 2. URL path: /
> 3. Error notes: NONE
> 4. Error type: 404
> 5. Request method: GET
> 6. Request query string: NONE
> 7. Time: 2008-09-23 17:33:12 UTC (1222191192)
>
> Reporting this problem: The problem you have encountered is with a  
> project web site hosted by SourceForge.net. This issue should be  
> reported to the SourceForge.net-hosted project (not to  
> SourceForge.net).
>
> If this is a severe or recurring/persistent problem, please do one  
> of the following, and provide the error text (numbered 1 through 7,  
> above):
>
> 	• Contact the project via their designated support resources.
> 	• Contact the project administrators of this project via email (see  
> the upper right-hand corner of the Project Summary page for their  
> usernames) at use...@us...
> If you are a member of the project that maintains this web content,  
> please refer to the Site Documentation regarding the project web  
> service for further assistance
>
>
>
> -- 
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's  
> challenge
> Build the coolest Linux based applications with Moblin SDK & win  
> great prizes
> Grand prize is a trip for two to an Open Source event anywhere in  
> the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/_______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel

[cclib-devel] cclib website

[Nuno A. G. B. <nun...@is...>]

<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
  <meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Strange error message from the cclib website<br>
<p><br>
</p>
<p>An error has been encountered in accessing this page. </p>
<p>1. <b>Server:</b> <a class="moz-txt-link-abbreviated" href="http://www.cclib.sourceforge.net">www.cclib.sourceforge.net</a><br>
2. <b>URL path:</b> /<br>
3. <b>Error notes:</b> NONE<br>
4. <b>Error type:</b> 404<br>
5. <b>Request method:</b> GET<br>
6. <b>Request query string:</b> NONE<br>
7. <b>Time:</b> 2008-09-23 17:33:12 UTC (1222191192)
</p>
<p><b>Reporting this problem:</b> The problem you have encountered is
with a project web site hosted by SourceForge.net. <b>This issue
should be reported to the SourceForge.net-hosted project</b> (not to
SourceForge.net). </p>
<p><i>If this is a severe or recurring/persistent problem,</i> please
do one of the following, and provide the error text (numbered 1 through
7, above): </p>
<ol>
  <li>Contact the project via their <a
 href="http://sourceforge.net/support/prweb-lookup.php?host=www.cclib.sourceforge.net&amp;support=1">designated
support resources</a>. </li>
  <li>Contact the project administrators of this project via email (see
the upper right-hand corner of the <a
 href="http://sourceforge.net/support/prweb-lookup.php?host=www.cclib.sourceforge.net">Project
Summary page</a> for their usernames) at <i>user-name</i>@users.sourceforge.net</li>
</ol>
<p>If you are a member of the project that maintains this web content,
please refer to the <a href="https://sourceforge.net/docs/E07/">Site
Documentation regarding the project web service</a> for further
assistance</p>
<br>
<br>
<pre class="moz-signature" cols="72">-- 
Nuno A. G. Bandeira, AMRSC  
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group, 
Faculty of Science 
University of Lisbon - C8 building, Campo Grande, 
1749-016 Lisbon,Portugal
<a class="moz-txt-link-freetext" href="http://cqb.fc.ul.pt/intheochem/nuno.html">http://cqb.fc.ul.pt/intheochem/nuno.html</a> 
Doctoral student @ IST,Lisbon
--</pre>
</body>
</html>

Re: [cclib-devel] Gaussian PBC

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

Hello Nuno,

The cclib website is down as sourceforge have just had a major update
of their web hosting system (for the first time ever!). We are going
to sort this out soon but it is not a quick fix.

Regarding PBC, I think it is an easy fix (although I could be wrong).
I have a feeling this has been fixed in SVN or that I have a test file
somewhere. Just in case, can you send us a small test file (public
domain and zipped please) that I can look at...?

Noel

2008/9/22 Nuno A. G. Bandeira <nun...@is...>:
> Hello,
>
> It seems that cclib is not equiped to handle periodic boundary condition
> runs. Is it on your to do list aytime soon ?
>
> Also the main website for cclib is down. Any reason for that ?
>
> Cheers,
> Nuno
>
> --
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --
>
>
> -------------------------------------------------------------------------
> This SF.Net email is sponsored by the Moblin Your Move Developer's challenge
> Build the coolest Linux based applications with Moblin SDK & win great prizes
> Grand prize is a trip for two to an Open Source event anywhere in the world
> http://moblin-contest.org/redirect.php?banner_id=100&url=/
> _______________________________________________
> cclib-devel mailing list
> ccl...@li...
> https://lists.sourceforge.net/lists/listinfo/cclib-devel
>

[cclib-devel] Gaussian PBC

[Nuno A. G. B. <nun...@is...>]

Hello,

It seems that cclib is not equiped to handle periodic boundary condition 
runs. Is it on your to do list aytime soon ?

Also the main website for cclib is down. Any reason for that ?

Cheers,
Nuno

-- 
Nuno A. G. Bandeira, AMRSC  
Graduate researcher and molecular sculptor
Inorganic and Theoretical Chemistry Group, 
Faculty of Science 
University of Lisbon - C8 building, Campo Grande, 
1749-016 Lisbon,Portugal
http://cqb.fc.ul.pt/intheochem/nuno.html 
Doctoral student @ IST,Lisbon
--

[cclib-devel] SourceForge now hosts MediaWiki

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

SF has just announced that projects can opt-in and have MediaWiki.
This means less support by us, and presumably a more up-to-date
MediaWiki installation.

Noel