How To Install nwchem-data on Ubuntu 22.04
Introduction
In this tutorial we learn how to install nwchem-data on Ubuntu 22.04.
What is nwchem-data
nwchem-data is:
NWChem is a computational chemistry program package. It provides methods which are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.
This package contains the basis sets, pseudopotentials and AMBER/CHARMM parameter files.
There are three methods to install nwchem-data 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 nwchem-data Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install nwchem-data using apt-get by running the following command:
sudo apt-get -y install nwchem-data
Install nwchem-data Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install nwchem-data using apt by running the following command:
sudo apt -y install nwchem-data
Install nwchem-data 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 nwchem-data using aptitude by running the following command:
sudo aptitude -y install nwchem-data
How To Uninstall nwchem-data on Ubuntu 22.04
To uninstall only the nwchem-data package we can use the following command:
sudo apt-get remove nwchem-data
Uninstall nwchem-data And Its Dependencies
To uninstall nwchem-data and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:
sudo apt-get -y autoremove nwchem-data
Remove nwchem-data Configurations and Data
To remove nwchem-data configuration and data from Ubuntu 22.04 we can use the following command:
sudo apt-get -y purge nwchem-data
Remove nwchem-data configuration, data, and all of its dependencies
We can use the following command to remove nwchem-data configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge nwchem-data
References
Summary
In this tutorial we learn how to install nwchem-data package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.
