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Rpms in chemistry for centos and fedora

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Category Archives: Pascal’s diary

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Jan 21

Crystallographic Software Fayre 2011

Posted on January 21, 2011 by Pascal

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 →

Posted in Pascal's diary
Nov 14

How to cut a slice in a 3D grid

Posted on November 14, 2010 by Pascal

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 →

Posted in Pascal's diary
Oct 03

Valgrind and kcachegrind, spot bottlenecks

Posted on October 3, 2010 by Pascal

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 →

Posted in Pascal's diary
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anafcfweb cctbx Coot crystals dirdif DRAWxtl edensgrid ediffana edma f3d flipsmall Fortran jana moliso newmat objcryst-fox olex2 openopt opix optics optimization platon python2.5 structure solution superflip test-repo tonto-chem valgrind

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