Installation¶
First Time¶
cctk is easy to install! It should work on any system where Python works.
With Python 3.7 or later, type:
pip install cctk
If you don’t have pip
or virtual environments available on your system, then we recommend installing Anaconda first:
Go to https://www.anaconda.com/distribution/. Download the Python 3 installer appropriate to your system and run it.
Create a virtual environment to use with cctk:
conda create --name cctk python=3.8
Now activate the virtual environment:
conda activate cctk
To use cctk, you will need to place this command at the beginning of your Python scripts:
import cctk
The documentation contains many examples of how to write cctk scripts.
Upgrading¶
cctk is undergoing active development. To upgrade to the latest stable release:
pip install --upgrade cctk
To install the development version, which may be unstable, run:
pip install --upgrade git+git@github.com:ekwan/cctk.git@master
Alternatively, clone the repository. Then, from within the repository folder, run:
pip install --upgrade .
Building Documentation¶
If you want to read the cctk documentation locally, you can build it by going to the docs folder and typing:
make html
This command will require the sphinx
and sphinx-bootstrap-theme
packages to be installed first.
Once generated, the documentation will be available locally at: docs/_build/html/index.html.
If there is a problem building, trying running make clean
first.
Unit Tests¶
These operations should be run from the main cctk repo directory. Test code is stored in the test
folder.
To run a single unit test:
python -m unittest test.test_molecule.TestMolecule.test_dihedral
To run all the tests:
python -m unittest discover