I should note that Jens has contributed a series of patches to read GAMESS-UK output files. While there are some minor problems, I think everything looks fairly good.
One key problem is that I do not have a GAMESS-UK output file to validate the feature. Jens, could you send me one to add to the testfiles?
On Monday 26 July 2010 15:50:09 Geoffrey Hutchison wrote:
I should note that Jens has contributed a series of patches to read
GAMESS-UK output files. While there are some minor problems, I think
everything looks fairly good.
One key problem is that I do not have a GAMESS-UK output file to validate
the feature. Jens, could you send me one to add to the testfiles?
Thanks very much,
-Geoff
I have been busy, and then ill, and then my family have come over to the US…
I have been working with Jens, and talking over email about this. I have been
testing out some of this work, and will happily take care of integrating the
changes.
I have some patches for OpenBabel I also hope to integrate, but it would be
great to get Jens commit access there too. Sorry for being a little quiet
about this, I have meant to reply much sooner.
Sorry to hear you’ve been ill Marcus - hope you’ve recovered and have
been able to have a good time with your family.
Apologies also for pushing patch as multiple commits. It was my first
time using both git and gerrit so I’m on a learning curve for both of
those. I’m guessing that I needed to rebase and squash all the commits
into a single one before I pushed it to gerrit?
I’ve already sent some sample output files to Marcus, but I’ve
attached them here as well in case you want to have a look Geoff.
There are several as the GAMESS-UK output file is a bit of a
nightmare, changing subtly with each runtype, so even the ones I’ve
used here are only really a zeroth-order check to make sure the most
obvious stuff is picked up.
On Monday 26 July 2010 15:50:09 Geoffrey Hutchison wrote:
I should note that Jens has contributed a series of patches to read
GAMESS-UK output files. While there are some minor problems, I think
everything looks fairly good.
One key problem is that I do not have a GAMESS-UK output file to validate
the feature. Jens, could you send me one to add to the testfiles?
Thanks very much,
-Geoff
I have been busy, and then ill, and then my family have come over to the US…
I have been working with Jens, and talking over email about this. I have been
testing out some of this work, and will happily take care of integrating the
changes.
I have some patches for OpenBabel I also hope to integrate, but it would be
great to get Jens commit access there too. Sorry for being a little quiet
about this, I have meant to reply much sooner.
I have been busy, and then ill, and then my family have come over to the US…
Hey, no worries. You’re not the only one who can review patches. I know you were working with him on the integration, but I sent the message to point out that all of us need to pitch in with reviews and validation.
I have some patches for OpenBabel I also hope to integrate, but it would be
great to get Jens commit access there too.
I know you were working with him on the integration, but I sent the message to point out that all of us need to pitch in with reviews and validation.