• RE: Modules under development in the API

    Hi Stuart, 

    I had originally thought that I had access to all of these features because you put the API onto my laptop (and I put it on my desktop remotely) when I was down in Cambridge a few months ago.

    However, I've recently installed the API for one of my project students, and they also seem to have access to the conformer and screening modules. Is this supposed to happen, or have I messed up somewhere and it's because I've used my e-mail to request their download links?

    Thanks, 

    Rachael Skyner

  • Script to write crystal14 input files from list of refcodes

    Here's a quick script I wrote to write multiple input files for crystal14 from a list of refcodes. The script reads a .txt. file (which can be changed to a gcd file if necessary) and writes out .d12 input files for crystal14.

    I used this script to write input files for about 240 calculations, all using the same method. Obviously you'll need to change the script depending on what you require from your calculations. See the manual - http://www.crystal.unito.it/Manuals/crystal14.pdf

    It definitely could be written in a better way, but it's just an example.  

  • RE: What code editors do you use for writing Python scripts?

    Most of the time I work in PyCharm, especially for larger scripts. However, if I'm writing scripts that I might wan't to demonstrate interactively to my supervisor, or anyone else, I use Ipython notebooks. They are interactive because they allow you to print the results, e.g. graphs and tables, of your script within the same browser window in which you are working. They also allow you to code in small manageable blocks that can be run independently of each other, allowing you to make small changes to the block of code you're working on, and check the results instantaneously without re-running the whole script.