Author Archives: louic

IPython notebook custom css

Here is the custom css I use for my ipython notebook. It is not finished but I think it is a great improvement from the default, the biggest change being that I removed the In/Out prompt. There are some changes … Continue reading

Posted in css, python, science | 3 Comments

Automatically (almost) importing and updating data from an external CSV file in LibreOffice Calc

How import a CSV file into a LibreOffice (or OpenOffice) spreadsheet? I wanted an easy way to update the data when the CSV file changes, and describe the method that was most suitable for me below. Importing a CSV file … Continue reading

Posted in libreoffice, openoffice | 17 Comments

Defining your own functions in libreoffice calc

This post will explain how to define your own function in LibreOffice Calc. Your own function can then be used in the same way as the standard functions that LibreOffice comes with. Go to Tools->Macros->Organise Macros->Libreoffice Basic Select Module1 (it … Continue reading

Posted in libreoffice, openoffice | Leave a comment

Mounting a remote directory using ssh

In the checklist below, the "local" pc is the one you are working on, and the "remote" pc is the one that has the directory you want to access. Generate an ssh key for passwordless login, as follows: local: run … Continue reading

Posted in linux | Leave a comment

Compiling Aria2, CNS, procheck and aqua for NMR structure calculation

A quick guide to compiling ARIA 2.2, CNS 1.21, AQUA 3.2 and PROCHECK, under Ubuntu Karmic 9.10 (32-bit) If you use Gentoo linux, you can find aria under sci-chemistry (masked by ~x86). Procheck is in the science overlay (see the … Continue reading

Posted in linux, nmr, science, ubuntu | Leave a comment

Turn off auto complete in libreoffice or openoffice calc and writer

Assuming you already found the Tools -> Autocorrect options (which is exactly where you'd expect it to be), that still leaves the (very annoying) autocomplete function enabled. To turn it off in calc, you need to disable: Tools -> Cell … Continue reading

Posted in libreoffice, openoffice | 41 Comments

Using procheck_nmr on a large number of structures

After a structure calculation with the aria 2.2 software I used aqua and procheck_nmr to assess the result. Although procheck_nmr worked fine on my 20 refined structures (in aria's refine directory), it ran into trouble with the 100 structures after … Continue reading

Posted in nmr, science | Leave a comment

Compiling and installing MolMol under Linux

The molmol software that is available from the website of ETH Zurich does not compile on Ubuntu Linux without some changes. It seems that it is no longer supported by ETH Zurich, but can be downloaded from several other websites … Continue reading

Posted in linux, science, ubuntu | 36 Comments

Vertically align a table (or something) in vim

Just a short note to myself how to align a table in vim. I found the answer here. We start with the following example, a part of a LateX table (that was generated with an openoffice plugin). But the columns … Continue reading

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Drawing structures of organic molecules in (Gentoo) Linux

In gentoo portage, there are several programs to draw structures of organic molecules. The best one is gchempaint. Not in portage, but also very interesting is bkchem. A Gentoo ebuild is available, but needs to be installed from a portage … Continue reading

Posted in gentoo, linux, science | 1 Comment