tag:blogger.com,1999:blog-7844526396210378482.post3514966645849351370..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: I'll fix the bug...but only if you give me a public domain test fileNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger7125tag:blogger.com,1999:blog-7844526396210378482.post-71984649788153882182009-06-29T17:43:41.763+01:002009-06-29T17:43:41.763+01:00My question, of course, concerned the technical as...My question, of course, concerned the technical aspects... which Noel has started to consider. Perhaps it would be better to continue the discussion on some mailing list.Karolhttps://www.blogger.com/profile/17032498937126368914noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-83045457100156917422009-06-29T17:40:00.876+01:002009-06-29T17:40:00.876+01:00Just a point to note - at cclib, we store the test...Just a point to note - at cclib, we store the test files on the SF web server rather than in the version control system. This is because they are quite big, even zipped. I'm not sure what the limit is for SVN at SF, but we should avoid maxing it out needlessly. We could simply check our download script into the BO repo, so that running the script will download all the files from cclib...(?)Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-82341802138642564652009-06-29T17:31:01.856+01:002009-06-29T17:31:01.856+01:00Geoff, how would we go about combining the cclib t...Geoff, how would we go about combining the cclib test files with the BO database?Karolhttps://www.blogger.com/profile/17032498937126368914noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-84197343253414327512009-06-29T17:27:36.843+01:002009-06-29T17:27:36.843+01:00Incidentally, I certainly learned from your experi...Incidentally, I certainly learned from your experience. We have the same problem with Open Babel bugs. For example "adding hydrogens fails" but you can't get the actual structure to sort out the bug.<br /><br />Or my favorite, an e-mail giving me explicit discussion of stereochemistry issues in Open Babel, but they wouldn't contribute code or test files.Geoff Hutchisonhttps://www.blogger.com/profile/12183565052523203480noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-34244877600267499602009-06-29T17:26:01.093+01:002009-06-29T17:26:01.093+01:00I think we're building larger databases of tes...I think we're building larger databases of test files. Jmol has some, Open Babel has some, and now there's a Blue Obelisk repository:<br /><br />http://blueobelisk.svn.sourceforge.net/viewvc/blueobelisk/ctfr/trunk/<br /><br />I think it's probably a good idea to merge all our test files into the Blue Obelisk one -- much better to have a large, combined database.Geoff Hutchisonhttps://www.blogger.com/profile/12183565052523203480noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-46783842263839810302009-06-29T17:23:46.408+01:002009-06-29T17:23:46.408+01:00Me too, Karol, me too :-)Me too, Karol, me too :-)Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-19964975076104311522009-06-29T16:53:55.805+01:002009-06-29T16:53:55.805+01:00Just want to thank you Noel for bringing this pers...Just want to thank you Noel for bringing this perspective to my attention two years ago. Trying to parse all sorts of output files (with no testing) is exactly what I was doing before I got on board the cclib team.Karolhttps://www.blogger.com/profile/17032498937126368914noreply@blogger.com