Transformers is a python script which can apply symmetry operations or linear maps on crystallographic parameters (coordinates, ADPs, eigenvalues and their esds). It uses the full variance/covariance matrix so the standard uncertainties is correctly calculated. The calculation is exact, meaning … Continue reading
At the IUCr Congress 2011 in Madrid there will again be a Software Fayre, where authors of academic and/or open-source software can present their new developments. The Software Fayre will be held from Tuesday, 23-8-2011 until Sunday, 28-8-2011. The presentations … Continue reading
After a recent test of Olex2-GUI rpm it became clear that the update mechanism I had used was not working correctly causing new installs to appear broken. This was exacerbated by a path typo in the Olex2 startup script installed … Continue reading
New rpms for CCTBX, Olex2 and Olex2-GUI have been uploaded to the testing repo (only takes 7 hours to do this) only to find that the CCTBX had a bug so yet another CCTBX was uploaded yesterday (6 hours) to … Continue reading
Let define a 3D-grid, the pixels are not necessarily cubic. This grid contains the electron density resulting from a fourier transform. On pixel define a basis A(a1,a2,a3) of the grid. the length of the grid cover the unit cell in … Continue reading
Fedora 14 is out! Get Fedora The repisotory for fedora 14 is open. I just put the following packages: 2010-11-09: objcryst-fox-1.9.0.2-1.R1269.fc14 2010-11-09: objcryst-fox-debuginfo-1.9.0.2-1.R1269.fc14 2010-11-09: debroglie-release-14-1.fc14 2010-11-09: newmat-11-2.fc14 2010-11-09: newmat-debuginfo-11-2.fc14 2010-11-09: newmat-devel-11-2.fc14 2010-11-09: flipsmall-20090610-2.fc14 2010-11-09: EDMA-20090927-2.fc14 2010-11-09: platon-101108-1.fc14 2010-11-08: superflip-20100920-1.fc14 2010-11-08: … Continue reading
A new platon update is available.
I have written a few routines in fortran, optimisation is not really necessary but it always nice to have something running fast. Finding bottlenecks in the execution of your favorite home made software can be tricky. The routine I wanted … Continue reading
Edit: all calculations on non-centrosymmetric structures are wrong. I am working on a solution. Edit 11/10/2010: Fixed in 0.3 version available on the repo. Two new packages made it in the fedora repos. Not in centos, I used featured in … Continue reading
Tonto is still absent on fedora 13 repo, the reason is I want to improve the spec file and produce mpi binaries as well. So far I have rpms for red hat 6: a basic gfortran build, an openmpi build, … Continue reading