Menu
▾
▴
cclib-users
|
From: Ramon C. <rc...@iq...> - 2016-05-27 13:15:33
|
Dear cclib developers, I've been using cclib as a user for a long time and great sucess. My last use concerned readling BOMD trajectories from Gaussian. Because of the peculiarities of these calculations, cclib does not perform optimally, so I finally wrote my own parser. Is there anybody working on implementing this in cclib? If not, could I contribute with my code? If so, how should I proceed? (Guide for developpers, coding style, tests to prepare, create a github pull request?) All the best, Ramon -- Ramon Crehuet Cientific Titular (Assistant Professor) Institute of Advanced Chemistry of Catalonia IQAC - CSIC http://www.iqac.csic.es/qteor https://twitter.com/rcrehuet http://ramoncrehuet.wordpress.com/ Tel. +34 934006116 Jordi Girona 18-26 08034 Barcelona (Spain) |
|
From: Karol L. <kar...@gm...> - 2016-05-27 17:44:41
|
Hi Ramon, Of course, all contributions are very welcome and appreciated. Probably the best way to move forward is just to try to fit your code into cclib and open a pull request. It is also better (well, easier to review) to submit small changes separately, if it is possible to break down your code into independent fragments. Please take a look at cclib.github.io, although some of the things may be outdated and developer docs are not very detailed. Sorry about that! Best, Karol On Fri, May 27, 2016 at 5:55 AM, Ramon Crehuet <rc...@iq...> wrote: > Dear cclib developers, > I've been using cclib as a user for a long time and great sucess. My last > use > concerned readling BOMD trajectories from Gaussian. Because of the > peculiarities > of these calculations, cclib does not perform optimally, so I finally > wrote my > own parser. > Is there anybody working on implementing this in cclib? If not, could I > contribute with my code? If so, how should I proceed? (Guide for > developpers, > coding style, tests to prepare, create a github pull request?) > All the best, > Ramon > > -- > Ramon Crehuet > Cientific Titular (Assistant Professor) > Institute of Advanced Chemistry of Catalonia > IQAC - CSIC > http://www.iqac.csic.es/qteor > https://twitter.com/rcrehuet > http://ramoncrehuet.wordpress.com/ > Tel. +34 934006116 > Jordi Girona 18-26 > 08034 Barcelona (Spain) > > > > ------------------------------------------------------------------------------ > What NetFlow Analyzer can do for you? Monitors network bandwidth and > traffic > patterns at an interface-level. Reveals which users, apps, and protocols > are > consuming the most bandwidth. Provides multi-vendor support for NetFlow, > J-Flow, sFlow and other flows. Make informed decisions using capacity > planning reports. https://ad.doubleclick.net/ddm/clk/305295220;132659582;e > _______________________________________________ > cclib-users mailing list > ccl...@li... > https://lists.sourceforge.net/lists/listinfo/cclib-users > |
|
From: Ramon C. <rc...@iq...> - 2016-06-01 11:10:20
|
<html>
<head>
<meta content="text/html; charset=utf-8" http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
Dear Karol,<br>
Thanks for your help. I've now integrated the code to read Gaussian
BOMD in my cclib git repo. I haven't yet prepared any test file,
because I'm not sure what the policy is or how it works (but of
course I've tested it works with my files). Should I do a pull
request or should I include the tests first? For the later I'm
afraid I need some advice...<br>
All the best,<br>
Ramon<br>
<br>
<br>
<div class="moz-cite-prefix">On 27/05/16 19:44, Karol Langner wrote:<br>
</div>
<blockquote
cite="mid:CAG...@ma..."
type="cite">
<div dir="ltr">Hi Ramon,
<div><br>
</div>
<div>Of course, all contributions are very welcome and
appreciated. Probably the best way to move forward is just to
try to fit your code into cclib and open a pull request. It is
also better (well, easier to review) to submit small changes
separately, if it is possible to break down your code into
independent fragments.</div>
<div><br>
</div>
<div>Please take a look at <a moz-do-not-send="true"
href="http://cclib.github.io">cclib.github.io</a>, although
some of the things may be outdated and developer docs are not
very detailed. Sorry about that!</div>
<div><br>
</div>
<div>Best,</div>
<div>Karol</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, May 27, 2016 at 5:55 AM, Ramon
Crehuet <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:rc...@iq..." target="_blank">rc...@iq...</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear cclib
developers,<br>
I've been using cclib as a user for a long time and great
sucess. My last use<br>
concerned readling BOMD trajectories from Gaussian. Because
of the peculiarities<br>
of these calculations, cclib does not perform optimally, so
I finally wrote my<br>
own parser.<br>
Is there anybody working on implementing this in cclib? If
not, could I<br>
contribute with my code? If so, how should I proceed? (Guide
for developpers,<br>
coding style, tests to prepare, create a github pull
request?)<br>
All the best,<br>
Ramon<br>
<br>
--<br>
Ramon Crehuet<br>
Cientific Titular (Assistant Professor)<br>
Institute of Advanced Chemistry of Catalonia<br>
IQAC - CSIC<br>
<a moz-do-not-send="true"
href="http://www.iqac.csic.es/qteor" rel="noreferrer"
target="_blank">http://www.iqac.csic.es/qteor</a><br>
<a moz-do-not-send="true"
href="https://twitter.com/rcrehuet" rel="noreferrer"
target="_blank">https://twitter.com/rcrehuet</a><br>
<a moz-do-not-send="true"
href="http://ramoncrehuet.wordpress.com/" rel="noreferrer"
target="_blank">http://ramoncrehuet.wordpress.com/</a><br>
Tel. <a moz-do-not-send="true" href="tel:%2B34%20934006116"
value="+34934006116">+34 934006116</a><br>
Jordi Girona 18-26<br>
08034 Barcelona (Spain)<br>
<br>
<br>
------------------------------------------------------------------------------<br>
What NetFlow Analyzer can do for you? Monitors network
bandwidth and traffic<br>
patterns at an interface-level. Reveals which users, apps,
and protocols are<br>
consuming the most bandwidth. Provides multi-vendor support
for NetFlow,<br>
J-Flow, sFlow and other flows. Make informed decisions using
capacity<br>
planning reports. <a moz-do-not-send="true"
href="https://ad.doubleclick.net/ddm/clk/305295220;132659582;e"
rel="noreferrer" target="_blank">https://ad.doubleclick.net/ddm/clk/305295220;132659582;e</a><br>
_______________________________________________<br>
cclib-users mailing list<br>
<a moz-do-not-send="true"
href="mailto:ccl...@li...">ccl...@li...</a><br>
<a moz-do-not-send="true"
href="https://lists.sourceforge.net/lists/listinfo/cclib-users"
rel="noreferrer" target="_blank">https://lists.sourceforge.net/lists/listinfo/cclib-users</a><br>
</blockquote>
</div>
<br>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="80">--
Ramon Crehuet
Cientific Titular (Assistant Professor)
Institute of Advanced Chemistry of Catalonia
IQAC - CSIC
<a class="moz-txt-link-freetext" href="http://www.iqac.csic.es/qteor">http://www.iqac.csic.es/qteor</a>
<a class="moz-txt-link-freetext" href="https://twitter.com/rcrehuet">https://twitter.com/rcrehuet</a>
<a class="moz-txt-link-freetext" href="http://ramoncrehuet.wordpress.com/">http://ramoncrehuet.wordpress.com/</a>
Tel. +34 934006116
Jordi Girona 18-26
08034 Barcelona (Spain) </pre>
</body>
</html>
|
|
From: Karol L. <kar...@gm...> - 2016-06-01 16:42:09
|
Hi Ramon, We don't really have any precedent for parding dynamics / MD trajectories. I think for the time being it would be sufficient to add your file as a regression and make cclib work for that case (assuming you're OK with releasing a file for such use). Best, Karol On Wed, Jun 1, 2016 at 4:10 AM, Ramon Crehuet <rc...@iq...> wrote: > Dear Karol, > Thanks for your help. I've now integrated the code to read Gaussian BOMD > in my cclib git repo. I haven't yet prepared any test file, because I'm not > sure what the policy is or how it works (but of course I've tested it works > with my files). Should I do a pull request or should I include the tests > first? For the later I'm afraid I need some advice... > All the best, > Ramon > > > > On 27/05/16 19:44, Karol Langner wrote: > > Hi Ramon, > > Of course, all contributions are very welcome and appreciated. Probably > the best way to move forward is just to try to fit your code into cclib and > open a pull request. It is also better (well, easier to review) to submit > small changes separately, if it is possible to break down your code into > independent fragments. > > Please take a look at cclib.github.io, although some of the things may be > outdated and developer docs are not very detailed. Sorry about that! > > Best, > Karol > > > On Fri, May 27, 2016 at 5:55 AM, Ramon Crehuet <rc...@iq...> > wrote: > >> Dear cclib developers, >> I've been using cclib as a user for a long time and great sucess. My last >> use >> concerned readling BOMD trajectories from Gaussian. Because of the >> peculiarities >> of these calculations, cclib does not perform optimally, so I finally >> wrote my >> own parser. >> Is there anybody working on implementing this in cclib? If not, could I >> contribute with my code? If so, how should I proceed? (Guide for >> developpers, >> coding style, tests to prepare, create a github pull request?) >> All the best, >> Ramon >> >> -- >> Ramon Crehuet >> Cientific Titular (Assistant Professor) >> Institute of Advanced Chemistry of Catalonia >> IQAC - CSIC >> http://www.iqac.csic.es/qteor >> https://twitter.com/rcrehuet >> http://ramoncrehuet.wordpress.com/ >> Tel. +34 934006116 >> Jordi Girona 18-26 >> 08034 Barcelona (Spain) >> >> >> >> ------------------------------------------------------------------------------ >> What NetFlow Analyzer can do for you? Monitors network bandwidth and >> traffic >> patterns at an interface-level. Reveals which users, apps, and protocols >> are >> consuming the most bandwidth. Provides multi-vendor support for NetFlow, >> J-Flow, sFlow and other flows. Make informed decisions using capacity >> planning reports. >> https://ad.doubleclick.net/ddm/clk/305295220;132659582;e >> _______________________________________________ >> cclib-users mailing list >> ccl...@li... >> https://lists.sourceforge.net/lists/listinfo/cclib-users >> > > > -- > Ramon Crehuet > Cientific Titular (Assistant Professor) > Institute of Advanced Chemistry of Catalonia > IQAC - CSIChttp://www.iqac.csic.es/qteor https://twitter.com/rcrehuethttp://ramoncrehuet.wordpress.com/ > Tel. +34 934006116 > Jordi Girona 18-26 > 08034 Barcelona (Spain) > > |
×
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.
Thanks for helping keep SourceForge clean.
X