How To Install python3-qcengine on Ubuntu 22.04
Introduction
In this tutorial we learn how to install python3-qcengine on Ubuntu 22.04.
What is python3-qcengine
python3-qcengine is:
QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.
Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.
There are three methods to install python3-qcengine on Ubuntu 22.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.
Install python3-qcengine Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install python3-qcengine using apt-get by running the following command:
sudo apt-get -y install python3-qcengine
Install python3-qcengine Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install python3-qcengine using apt by running the following command:
sudo apt -y install python3-qcengine
Install python3-qcengine Using aptitude
If you want to follow this method, you might need to install aptitude first since aptitude is usually not installed by default on Ubuntu. Update apt database with aptitude using the following command.
sudo aptitude update
After updating apt database, We can install python3-qcengine using aptitude by running the following command:
sudo aptitude -y install python3-qcengine
How To Uninstall python3-qcengine on Ubuntu 22.04
To uninstall only the python3-qcengine package we can use the following command:
sudo apt-get remove python3-qcengine
Uninstall python3-qcengine And Its Dependencies
To uninstall python3-qcengine and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:
sudo apt-get -y autoremove python3-qcengine
Remove python3-qcengine Configurations and Data
To remove python3-qcengine configuration and data from Ubuntu 22.04 we can use the following command:
sudo apt-get -y purge python3-qcengine
Remove python3-qcengine configuration, data, and all of its dependencies
We can use the following command to remove python3-qcengine configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge python3-qcengine
References
Summary
In this tutorial we learn how to install python3-qcengine package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.
