Command line rendering of chemical structures in Blender

go back to Main Page, Group Pages, Núria López and Group, Scripts_for_VASP

in preparation: Here is a procedure on how to take a CONTCAR and convert it to high quality PNG image.

Installing Blender

• Blender is installed by downloading the code (https://www.blender.org/download/) unpacking it to a path of your choosing.
• In the program folder you will find an executable called blender

example: /usr/bin/blender-2.80-linux-glibc217-x86_64

• To launch blender you will execute (if you use the path from previous line)

/usr/bin/blender-2.80-linux-glibc217-x86_64/blender

• you do not need to launch blender at this point

Preparing the structure

I am assuming that you are more or less familiar with the use of vtst-scripts (http://theory.cm.utexas.edu/vtsttools/scripts.html), openbabel (http://openbabel.org/wiki/Main_Page) or just check out Scripts for VASP

• Let's render HCl molecule:

$ cat CONTCAR
HCl                          
1.0
10.0000000000 10.0000000000 10.0000000000 
10.0000000000 10.0000000000 10.0000000000 
10.0000000000 10.0000000000 10.0000000000  
 H Cl
 1 1
Selective
Cartesian
 +0.0000000000  +0.0000000000  +0.0000000000  T T T
 +3.0000000000  +0.0000000000  +0.0000000000  T T T

Looping over multiple structures

Back to Núria López and Group / Scripts_for_VASP.