Installation

This program is written in pure Python and it is intended to use with Python version 3.8.10. The use of a dedicated conda virtual environment is highly enocouraged.

Prerequisites: before downloading this repository, you should have installed at least one calculator. At the moment, TSCoDe supports these calculators:

XTB (>=6.3) - recommended
ORCA (>=4.2)
Gaussian (>=9)
MOPAC2016

An additional installation of Openbabel is required, as it provides i/o capabilities via cclib.

XTB (recommended for FF/SE)

This is free software. See the GitHub repository and the documentation for how to install it on your machine. The package and its python bindings are available through conda as well.

conda install -c conda-forge xtb xtb-python

It is recommended to optimize the number of threads used on you system for maximal computaional efficiency (see xtb readthedocs).

ORCA (optional, recommended for DFT)

This software is only free for academic use at an academic institution. Detailed instructions on how to install and set up ORCA can be found in the official website. Make sure to install and set up OpenMPI along with ORCA if you wish to exploit multiple cores on your machine (Note: semiempirical methods cannot be parallelized in ORCA!)

Gaussian (optional)

This is commercial software available at the official website.

MOPAC2016 (optional, deprecated)

This software is closed-source but free for academic use. If you qualify for this usage, you should request a licence for MOPAC2016. After installation, be sure to add the MOPAC folder to your system PATH, to access the program through command line with the “MOPAC2016.exe” command. To test this, the command MOPAC2016.exe should return this message.

Openbabel

This is free software and it is available through conda.

conda install -c conda-forge openbabel

Alternatively, you can download it from the official website. If you install the software from the website, make sure to install its Python bindings as well. You can manually compile these by following the website guidelines.

TSCoDe

This package is now distributed through PyPI and can be installed through pip.

pip install tscode

After installation, run the guided utility to set up calculation settings (suggested) or manually modify the settings.py file.

python -m tscode --setup

Defaults:

FF optimization is turned ON.
FF Calculator is XTB