Python3-module for crystallographic calculations. Render unit cells with Blender.
Setup zim
- Open zim
- File -> open another Notebook -> Add -> select path to this zim-Notebook.
Following commands should work with Linux Mint and Python 3
$ sudo aptitude install python3-dev
$ sudo aptitude install python3-pip
$ sudo pip3 install -U setuptools
$ sudo pip3 install quicktions # >= quicktions-1.2
$ sudo pip3 install uncertainties # >= uncertainties-2.4.8.1
$ sudo pip3 install numpy # >= numpy-1.11.0pip3 install --user .
Uninstall:
pip3 uninstall cryspy
import cryspy
from cryspy.fromstr import fromstr as fs
a = fs("1.5+/-0.2")
print(a)
>> 1.50(20)
A1 = cryspy.crystal.Atom("O1", "O", fs("p 0 0 1"))
print(A1)
>> Atom O1 O Pos / 0 \
>> | 0 |
>> \ 1 /
t = fs("O -> (1, 2, 3)\nthen\na' = a+b\nb' = a-b\nc' = c+a")
A1 = cryspy.crystal.Atom("O1", "O", fs("p 1/2 1/2 1/2"))
A2=t ** A1
print(A2)
>> Atom O1 O Pos / 1/4 \
>> | 7/4 |
>> \ -5/2 /
run blender with
blender --python blenderscript.py