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Parsing CASTEP Formatted Density Header Grid

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Hydrogen Bond Analysis for Arbitrary Cells and Periodic Boundary Conditions

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achemso and mcitethebibliography

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VMD: get atom indices for drawn molecule

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grappelli: autocomplete_lookup_fields after Django update

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Generate PSF angles from bonds in VMD

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Colorbars for mixed usage of colormaps and static colors

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A dictionary: CP2K - English

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cp2k segmentation fault on PDOS

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tabularx, memoir and footnotes

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An Eye on Hematite

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Joining all LaTeX figures in one directory

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circos dependencies on RHEL

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local perl library directory

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Pagination WordPress with Symfony: Error 404

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ipython / ipcontroller init script

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ipython notebook and ipython parallel

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Drupal: select theme by domain / HTTP_HOST

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Linux Libertine on MacOS

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TotalTerminal and .bashrc

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multibib and citations within figure environment

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embedding molecules or: g_membed for namd

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python: continued fractions

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namd2 and tclBCScript

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I, Librarian BibTeX export via command line

2 Responses

  1. Hugo Stig says:

    Hi. After updating my install to http://i-librarian.net/, the script does not work any more, it only says signed_out. Do you hav a fix? Thanx

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Jmol and Gaussian09: charge densities

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Gaussian09: formchk error message

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Django: ManyToMany Relationship and unsaved objects

2 Responses

  1. randy says:

    Is there anything special about unittesting of the models that breaks this?
    When I attempt to make my initial foo.save() - I get this error. I am not yet trying to add the parts to the child. (Using your example.)

    Just found it. in my foo class - I was ordering with respect to the child class. When I commented that out, it went away. Just FYI.

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Ubuntu: error on dist-upgrade

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PBS/Torque and file size requests

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Gaussian 09: missing checkfile

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Using matplotlib colorbars in pgfplots

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Visualization of charges on chemical structures

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pgfplots: being careful with samples and domains

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Force Field Toolkit (ffTK): empty string during bonded optimization

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Ubuntu and MATE: NumLock lock

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django admin: post save hook for foreign keys with inline forms

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Automatic restarts of namd2 on patch grid changes

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Gaussian 09: segmentation violation

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relaxed dihedral scans with namd

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Density of perfluoroalkanes

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I, Librarian and versioning via shadow tables

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sphinx documentation: collapse content

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hierarchical logging for python

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sphinx: list of classes

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NAMD: Setting parameter from script failed

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Mendeley and Subversion

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python argparse: graceful parameter parsing

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secure android lock pattern against fingerprints

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dist upgrade: immediate configuration

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RevTex 4-1 and BibTeX: href errors

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Android: ActiveSync (Exchange) for past calendar entries

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sphinx documentation: shorten path of todo extension

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achemso bug: missing Figure

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generate distinguishable colors

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slurm queuing system: get jobfile from ID

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tysnd: boolean logic

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calculate PDF coverage

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kile: corrupt encoding after update

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libertine using local texmf

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gotcha: python without shebang

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flatten nested lists in python or things you shouldn't do

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PBS/torque: unbuffered output on network filesystems

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qhull minimal example

2 Responses

  1. Javier says:

    Hi Guido,
    I'm also very confused on how to use such interface, I'm also new at qhull.
    My query is the following:

    I have a data structure holding vertex positions of a 3D set. How can I load it onto qhull and then access the facets?

    Thank you very much

    • Guido says:

      Hi Javier,

      as far as I recall, this should work along the lines of this example (defines just for illustration purposes):

      #define NUM_POINTS 42
      #define DIMENSION 3
      double vertex_positions[NUM_POINTS*DIMENSION]
      char flags[25];
      sprintf (flags, "qhull s FA");
      qh_new_hull(DIMENSION, NUM_POINTS, vertex_positions, 0, flags, NULL, NULL);
      facets = qh facet_list;

      If your question is on reading the input from a data file, then please clarify. Typically, iostream is the easiest way on C++.

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sphinx documentation post-commit hook in subversion

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doxygen and sphinx: input and output encoding

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Convenient custom python traceback

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How to keep specific commands out of the bash history

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pgfplots, units and stale labels in groupplots

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Scanned book to compact PDF

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C++: roulette wheel selection using map or boost

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mendeleydesktop and libpulse

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Advanced Atomic and Molecular Physics in a nutshell

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Store okular annotations in PDF

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Fast parsing of XYZ files

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Tutorial: visible (laser) light beams with povray

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Advanced Statistical Mechanics in a nutshell

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Acer Iconia A 510: dead display / backlight: data recovery

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python: fast list addition

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kivy: multiple header lines in tabbedpanel

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gentoo: X11 driver not configured with OpenGL

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New Year's Eve in Berlin

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gentoo: boost/config.hpp: No such file

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gentoo: emerge cssselect fails due to setup.py

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v4l2: get framerates

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linux: VMWare player add raw disk

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music tempo over time

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pgfplots: discontinuities

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TIP5P: kcal definition

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C++: christmas present for your evil twin brother

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Calculate the Franck-Condon factors in harmonic approximation

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svn-merge-repos: Unable to open a session

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svn-merge-repos: File not found on Transaction

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