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Jorge Estrada
11/25/11
Parsing tutorials added to quixote-docs and online
The parsing tutorials written by Peter, including the software needed and the example files, are
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Parsing tutorials added to quixote-docs and online
The parsing tutorials written by Peter, including the software needed and the example files, are
11/25/11
Peter Murray-Rust
11/24/11
Forking Bitbucket repositories
I am in the process of refactoring JumboConverters and would like guidance on the best way to fork
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Forking Bitbucket repositories
I am in the process of refactoring JumboConverters and would like guidance on the best way to fork
11/24/11
Jorge Estrada
,
Peter Murray-Rust
2
11/24/11
NWChem parsing problem: zmatuser template
On Thu, Nov 24, 2011 at 12:53 PM, Jorge Estrada <jorge....@unizar.es> wrote: Pablo and I
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NWChem parsing problem: zmatuser template
On Thu, Nov 24, 2011 at 12:53 PM, Jorge Estrada <jorge....@unizar.es> wrote: Pablo and I
11/24/11
Peter Murray-Rust
,
Pablo Echenique
2
11/22/11
chempound demo
Hi everyone, all the docs and the make instructions are here: https://bitbucket.org/jestrada/quixote-
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chempound demo
Hi everyone, all the docs and the make instructions are here: https://bitbucket.org/jestrada/quixote-
11/22/11
Peter Murray-Rust
,
Sam Adams
9
11/19/11
Analysis of Chempound software
On Sat, Nov 19, 2011 at 4:28 PM, Sam Adams <sea...@gmail.com> wrote: On 19 November 2011 14:37
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Analysis of Chempound software
On Sat, Nov 19, 2011 at 4:28 PM, Sam Adams <sea...@gmail.com> wrote: On 19 November 2011 14:37
11/19/11
Jorge Estrada
, …
Sam Adams
4
11/18/11
Quixote-chempound search tab is XML
I've checked Sam's changes to the search tab, and it works. Thanks, Sam. Jorge
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Quixote-chempound search tab is XML
I've checked Sam's changes to the search tab, and it works. Thanks, Sam. Jorge
11/18/11
Peter Murray-Rust
11/18/11
Re: Crystaleye
On Fri, Nov 18, 2011 at 7:47 AM, <Aaron.T...@csiro.au> wrote: Hi all, Its very exciting to
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Re: Crystaleye
On Fri, Nov 18, 2011 at 7:47 AM, <Aaron.T...@csiro.au> wrote: Hi all, Its very exciting to
11/18/11
Peter Murray-Rust
4/21/11
UPDATE: Parsers and dictionaries (NWChem, Gaussian)
We had an extremely good skypecon yesterday and we are clearly making good progress both technically
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UPDATE: Parsers and dictionaries (NWChem, Gaussian)
We had an extremely good skypecon yesterday and we are clearly making good progress both technically
4/21/11
Peter Murray-Rust
,
Pablo Echenique
4
4/20/11
Quioxte paper for BMC
Yep http://okfnpad.org/quixote20110420 Feel free to add points. Maybe anything about progress with
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Quioxte paper for BMC
Yep http://okfnpad.org/quixote20110420 Feel free to add points. Maybe anything about progress with
4/20/11
Peter Murray-Rust
3/24/11
Henry Rzepa's Gaussian files
I have downloaded 500 of Henry's files and will hack them on the plane. I am optimistic of
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Henry Rzepa's Gaussian files
I have downloaded 500 of Henry's files and will hack them on the plane. I am optimistic of
3/24/11
jens....@stfc.ac.uk
,
Peter Murray-Rust
7
3/8/11
Adding an nwchem file to be run by Jumbo
Apologies for top posting I'm on exchange which can't do inline replies. I've not touched
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Adding an nwchem file to be run by Jumbo
Apologies for top posting I'm on exchange which can't do inline replies. I've not touched
3/8/11
Peter Murray-Rust
,
Sebastian Breuers
8
2/16/11
Force fields and basis sets [was: FW: Problems creating valid instance of the CML3 schema]
On Wed, Feb 16, 2011 at 4:22 PM, Sebastian Breuers <breu...@uni-koeln.de> wrote: Hello, I'
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Force fields and basis sets [was: FW: Problems creating valid instance of the CML3 schema]
On Wed, Feb 16, 2011 at 4:22 PM, Sebastian Breuers <breu...@uni-koeln.de> wrote: Hello, I'
2/16/11
Pablo Echenique
2/10/11
gaussian parsers don't work or am I doing something wrong?
After adding jumbo-converters-compchem/src/test/resources/compchem/gaussian/log/in/pablo_formyl-
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gaussian parsers don't work or am I doing something wrong?
After adding jumbo-converters-compchem/src/test/resources/compchem/gaussian/log/in/pablo_formyl-
2/10/11
Pablo Echenique
2
2/10/11
added logfile to jumboconverters
also added jumbo-converters-compchem/src/test/resources/compchem/gaussian/archive/in/pablo_formyl-
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added logfile to jumboconverters
also added jumbo-converters-compchem/src/test/resources/compchem/gaussian/archive/in/pablo_formyl-
2/10/11
Peter Murray-Rust
, …
Pablo Echenique
16
2/9/11
REST error in UpDownLoading
On Wed, Feb 9, 2011 at 6:56 PM, Weerapong Phadungsukanan <wp...@cam.ac.uk> wrote: According to
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REST error in UpDownLoading
On Wed, Feb 9, 2011 at 6:56 PM, Weerapong Phadungsukanan <wp...@cam.ac.uk> wrote: According to
2/9/11
Peter Murray-Rust
,
jens....@stfc.ac.uk
2
2/9/11
Main method for JUMBO-converters
>From: quixote-...@googlegroups.com [quixote-...@googlegroups.com] on behalf of Peter
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Main method for JUMBO-converters
>From: quixote-...@googlegroups.com [quixote-...@googlegroups.com] on behalf of Peter
2/9/11
Pablo Echenique
2
2/8/11
lf gaussianArchive2Cml.lf fails
added to bitbucket: https://bitbucket.org/wwmm/jumbo-converters/issue/4/lf-gaussianarchive2cmllf-
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lf gaussianArchive2Cml.lf fails
added to bitbucket: https://bitbucket.org/wwmm/jumbo-converters/issue/4/lf-gaussianarchive2cmllf-
2/8/11
Peter Murray-Rust
2/8/11
Issue and bug tracking and docx
I have opened an issue tracker at: https://bitbucket.org/wwmm/jumbo-converters/issue/2/ (shows
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Issue and bug tracking and docx
I have opened an issue tracker at: https://bitbucket.org/wwmm/jumbo-converters/issue/2/ (shows
2/8/11
Peter Murray-Rust
2/8/11
GaussianArchive bug
On Tue, Feb 8, 2011 at 1:00 PM, Pablo Echenique <echen...@gmail.com> wrote: On Tue, Feb 8,
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GaussianArchive bug
On Tue, Feb 8, 2011 at 1:00 PM, Pablo Echenique <echen...@gmail.com> wrote: On Tue, Feb 8,
2/8/11
Peter Murray-Rust
,
Sam Adams
2
1/31/11
Dictionaries
There is already a mechanism for dictinaries to reference each other. eg <entry xmlns="http:/
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Dictionaries
There is already a mechanism for dictinaries to reference each other. eg <entry xmlns="http:/
1/31/11
Peter Murray-Rust
11/4/10
Re: [quixote-qcdb] Mark's GAMESS-US test set - how do we take this forward?
On Thu, Nov 4, 2010 at 10:59 AM, Peter Murray-Rust <pm...@cam.ac.uk> wrote: On Thu, Nov 4, 2010
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Re: [quixote-qcdb] Mark's GAMESS-US test set - how do we take this forward?
On Thu, Nov 4, 2010 at 10:59 AM, Peter Murray-Rust <pm...@cam.ac.uk> wrote: On Thu, Nov 4, 2010
11/4/10
Peter Murray-Rust
11/1/10
GAMESS-US parser
I have completed a first pass of a parser for GAMESS-US punch/dat files. This is based on a single
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GAMESS-US parser
I have completed a first pass of a parser for GAMESS-US punch/dat files. This is based on a single
11/1/10
pieremanu...@gmail.com
10/25/10
J-ICE a Jmol interface for crystallographic and electronic properties
Dear all, I would like to inform you that I have released my first project, which relies entirely on
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J-ICE a Jmol interface for crystallographic and electronic properties
Dear all, I would like to inform you that I have released my first project, which relies entirely on
10/25/10
Tamás Beke-Somfai
, …
Peter Murray-Rust
8
10/21/10
units
On okt. 21, 00:43, Peter Murray-Rust <pm...@cam.ac.uk> wrote: > I have been working with
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units
On okt. 21, 00:43, Peter Murray-Rust <pm...@cam.ac.uk> wrote: > I have been working with
10/21/10
Pablo Echenique
,
Peter Murray-Rust
2
10/19/10
successes, problems and bugs
On Tue, Oct 19, 2010 at 7:29 PM, Pablo Echenique <echen...@gmail.com> wrote: Dear all, until
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successes, problems and bugs
On Tue, Oct 19, 2010 at 7:29 PM, Pablo Echenique <echen...@gmail.com> wrote: Dear all, until
10/19/10
Pablo Echenique
10/19/10
download error
After following Jorge's updated commands, and issuing mvn -e -f /Users/pablo/temp/quixote/
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download error
After following Jorge's updated commands, and issuing mvn -e -f /Users/pablo/temp/quixote/
10/19/10
Peter Murray-Rust
, …
Pablo Echenique
5
10/19/10
Pablo's latest files
It seems like a reaction coordinate scan using some Berny method, but I am not sure. I think it
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Pablo's latest files
It seems like a reaction coordinate scan using some Berny method, but I am not sure. I think it
10/19/10
jens....@stfc.ac.uk
, …
Peter Murray-Rust
14
10/18/10
FW: [quixote-qcdb] UPDATE Please run Lensfield
Sam has fixed the CMLXOM bug and that should now remove the crash in building Lensfield. This is
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FW: [quixote-qcdb] UPDATE Please run Lensfield
Sam has fixed the CMLXOM bug and that should now remove the crash in building Lensfield. This is
10/18/10
Pablo Echenique
,
Peter Murray-Rust
10
10/17/10
tutorial1
On Sun, Oct 17, 2010 at 11:04 AM, Pablo Echenique <echen...@gmail.com> wrote: After hg pull
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tutorial1
On Sun, Oct 17, 2010 at 11:04 AM, Pablo Echenique <echen...@gmail.com> wrote: After hg pull
10/17/10
Peter Murray-Rust
10/17/10
CML2RDF converter
Weerapong Please can you let us know where your CML2RDF converter is? Thanks -- Peter Murray-Rust
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CML2RDF converter
Weerapong Please can you let us know where your CML2RDF converter is? Thanks -- Peter Murray-Rust
10/17/10