Debroglie's repository

Ok, so the planet has stalled slightly because the simplepie feed catcher is running out of puff on the cron process and getting killed.

Platon has been updated and all good and there is now a new cctbx in the testing repo.

Enjoy

A new platon is being uploaded as I type. Can you hear those electrons pinging about?

Enjoy!

The new version of Fox is available for update (el5, fc10, fc11 and fc12). The package name is objcryst-fox as fox is already taken.

f3d has been updated. It has now an entry in the menu and a dependence on htmlview has been added to handle the help pages.

The source from the rpm are different from the sources on the website. Sources on the original website will be updated.

Packages for centos are also available. The rpms will remain in the testing branch for a while. You need to activate the testing repository to install it : yum --enablerepo=debroglie-test install f3d

Updated

Sorry world, it looks like I’ve missed two updates during Christmas and the New Year. Platon is currently building for all distros. Will upload later today.

I am very sorry, honest as because of this windows users went a head in the release info.

One final note this update is getting put into the test repo as it has been reported that squeez to be merging the data again.

I thought, I know I’ll update CCTBX, Tonto-chem, Olex2 and Olex2-GUI rpms for the testing repo. I can do that in a few hours and upload the lot before I leave to catch the train.
This is true I could but thanks to me not noticing that Olex2 was pulling an incomplete SVN image or more precisely one which did not compile compared to the one I was testing Olex2 get bouncing out of my building scripts with a big fat failure.

So now the clock is ticking the race is on the time is right! The fruit is ripe for the picking and other similar sayings – I have less than 30 mins to build Olex2 and upload all the rest to the testing repo and Olex2 has just crapped out again for Fedora 8.
Good news is that it has reached Epel 5 for the rest so fingers crossed.

Assuming I get it done then I will:

Remove the fonts-chemistry (as this does not comply to Fedora package law, all bow and kneel before the mighty Fedora )

Fingers crossed everybody!
Update just discovered that during all this my yum update has removed my Fedora 9 mock entries! So Fedora 9 people I guess your EOL already? You may not have any of the updates above?

Did I hear you mention DIRDIF? No, well you should be. Dirdif has now joined the ranks of distributed crystallographic programs in our little repo. The builds have just stopped, erm, building and the upload process is, erm, processing.

So expect to be able to install dirdif from the test-repo shortly.

You can read about the program from here

In due course there will be an Olex2 to dirdif plugin to add the power of dirdif to the GUI and refinement tools of Olex2.

Ok, Pascal is going to shout at me and that is ok. I’ve not been posting my updates to the repo so things are not really up 2 date here. Sorry.

Over the past couple of weeks I’ve posted:

With that in mind I’ve had no feedback good or bad in that respect.

In the pipeline with the latest Beta release of Olex2 will be a new set of RPMs to follow the Alpha, Beta, Stable model they are using. We will have the good, the bad and the ugly or the bad and the ugly and the normal if you want. This means that all three versions can be installed at the same time for testing but the alpha and beta will live solely in the test-repo only the stable will exist in the release repo. Hopefully that will work?

Fox has been updated to the new upstream version.

NEW FEATURES

• Add automatic least-squares refinement of the structure during a global optimization run
• Take into account rigid groups during least-squares refinement
• Working triclinic indexing
• Allow manual adding of peaks for indexing without a peak search
• Add manual least-squares refinement of the structure in the global optimization run/stop menu
• Better import of CIF files, using either the Hall symbol or the symmetry_equiv_pos_as_xyz fields to avoid ambiguous space group
• Enable auto-generation of powder patterns from a CIF file for both X-ray and neutron radiation
• When importing powder pattern CIF files, recognize both _pd_proc_2theta_range_XXX and _pd_meas_2theta_range_XXX

BUG FIXES

• Avoid deadlock (freezing fox) when using the 3D crystal view or the powder pattern graph
• Correct molecule rotation quaternion when using least squares
• Correct log(likelihood) calculation using integrated intensities (could cause invalid Chi^2 values when used without gui)
• Correct Fullprof export when 3 or more independent atoms are overlapping
• Work around visual c++ compilation bug during Fullprof export, that would output U U U instead of U V W parameters
• Updated cctbx (and boost) version – fixes compilation with gcc 4.4
• Enable importing Fenske-Hall zmatrices file both for human-written files (with whitespace between fields), and for strictly formatted files (sometimes without any space between fields)
• Avoid giving up when encountering parameters with the same name, notably for least squares refinements