How To Install nwchem on AlmaLinux 8
Introduction
In this tutorial we learn how to install nwchem on AlmaLinux 8.
What is nwchem
NWChem aims to provide its users with computational chemistry tools that 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. Please cite the following reference when publishing results obtained with NWChem M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong, “NWChem large scale molecular simulations” Comput. Phys. Commun. 181, 1477 (2010) There is currently no serial version built.
We can use yum or dnf to install nwchem on AlmaLinux 8. In this tutorial we discuss both methods but you only need to choose one of method to install nwchem.
Install nwchem on AlmaLinux 8 Using dnf
Update yum database with dnf using the following command.
sudo dnf makecache --refresh
After updating yum database, We can install nwchem using dnf by running the following command:
sudo dnf -y install nwchem
Install nwchem on AlmaLinux 8 Using yum
Update yum database with yum using the following command.
sudo yum makecache --refresh
After updating yum database, We can install nwchem using yum by running the following command:
sudo yum -y install nwchem
How To Uninstall nwchem on AlmaLinux 8
To uninstall only the nwchem package we can use the following command:
sudo dnf remove nwchem
References
Summary
In this tutorial we learn how to install nwchem on AlmaLinux 8 using yum and dnf.