From: Ramon C. <rc...@iq...> - 2016-06-01 11:10:20
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<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, although some of the things may be outdated and developer docs are not very detailed.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> |