On Jul 30 2007, Jonas Frantz wrote: > >Hi, > >let me give you a recap of this whole mess as I see it: > I'll try to respond positively :-). We need to accept that whatever we do in this area needs a lot of work from committed people. We have to devise the systems, validate them, implement them as code and data, etc. A lot depends on enthusiasm, and - realistically - most of the wortk is done by the poeple who want something to happen. It can be a lonely road at the start
> 1. It all started of with me suggesting that we should add some > information (Bravais lattice names and lattice constants) to bodr about > the most common crystal structures of elements, because I'd be interested > to use bodr to fetch element information to gperiodic. This information > is required if I want to do the effort of importing bodr information into > gperiodic because gperiodics users need it. I give an example of how I > think this information _could_ be included (note! only a humble example). This is probably a larger task than it appears. There are - presumably - about 100 elements which are solid and several of those have allotropes (carbon, sulfur, etc.) So this involves ca 200 crystal strucures. These all have to be found from somewhere. We have already found that it is quite difficult to get hold of many crystal structures. Let's assume we have them somewhere. We have to agree on a representation. This representation should be the same throughout the data set. Obviously I would suggest CML (but you can use CIF or other systems). > > 2. This results in a heated discussion, most replies about how this is > not going to work and how it's not the best way, and so on. No one seems > to want to come to a conclusion. I try to mediate to achieve the result > I'd like to see. This only results in even more bitching and moaning. I haven't followed the discussion, but this is a non-trivial task if you want to build your own system. If you want to use CML I can help you to get started. > >3. As far as I see it this is where we stand: > - I've given up on getting this information from bodr BODR depends on volunteers to fill it. If you badly want a resource of element crystal strucures then some people have to be prepared to fill it. It may be that some people are able to help convert existing data if it's in simple form. > - I've lost my motivation for contributing to bodr That's a pity, but I am afraid there is no magic. If you look at the stuff that is present in BO you will see many people who have worked through the night to make software and data happen. Most of the frequent posters are fully occupioed with their own systems. So you will get advice, and if you are lucky find other people to help. But you cannot rely on it. > - My view of bodr maintainers has hit rock bottom (I hope not all of > you are as bad) Maintenance costs time and effort and is often done by paying people real money in the real world. If we want things that are Open it depends on volunteers, perhaps some funding, perhaps some liberation of existing resources - who knows. > - bodr hasn't become any better (well, not any worse either) Many of these efforts tak time to get off the ground. Look at Jmol 7 years ago. It was very rudimentary. So was OpenBabel. Now these are wonderful examples of Open collaboration. > Hope this helps to giove the perspective. There aren't many free lunches. P. > -- Peter Murray-Rust Unilever Centre for Molecular Informatics Chemistry Department, Cambridge University Lensfield Road, CAMBRIDGE, CB2 1EW, UK Tel: +44-1223-763069 Fax: +44 1223 763076 ------------------------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Still grepping through log files to find problems? Stop. Now Search log events and configuration files using AJAX and a browser. Download your FREE copy of Splunk now >> http://get.splunk.com/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
