predixy 1.2.0

A command line program to predict NICS-XY scan results based on an additivity scheme.

Predi-XY

version 1.2.0

A command line program to predict NICS-XY scan results based on an additivity scheme.

Requires Python 3.7 or newer. To check which version of Python is active:

python --version

Installation

Recommended installation method:

Predixy is available on PyPI, so simply install it using pip:

pip install predixy

Manual installation:

Navigate to the top level folder of the downloaded/cloned repository. Then you can either run the setup.py script or manually install requirements using pip.

Installation using setup.py:

python setup.py install

Install dependencies using pip:

pip install -r requirements.txt

Running the program

If you installed the program from PyPI or using the setup.py, you will have predixy in your PATH and can run it from anywhere. Just run:

predixy INFILE

If you only installed the dependencies, you can need to navigate to the top level folder containing predixy.py and run:

python predixy.py INFILE

The INFILE should be a .xyz or Gaussian .in file containing the xyz coordinates in Angstrom of the molecule you would like to analyze.

Help

To get the help and list all options, run (depending on your installation method):

predixy --help

or:

python predixy.py --help

Editing the configuration file

Edit the config.ini file using your favorite editor. Lines starting with # and ; are comments. Do not delete lines as this will cause errors. The location of the config file can be retrieved from the program by using the help.

What's new in version 1.2.0

Papers to cite were updated. Scan distance was fixed (now starts at 0). Data for building blocks was corrected. Reading in xyz files was fixed.