How To Install OpenMolcas on CentOS 7
Introduction
In this tutorial we learn how to install OpenMolcas on CentOS 7.
What is OpenMolcas
OpenMolcas is a quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2. OpenMolcas is not a fork or reimplementation of Molcas, it is a large part of the Molcas codebase that has been released as free and open-source software (FOSS) under the Lesser GNU Public License (LGPL). Some parts of Molcas remain under a different license by decision of their authors (or impossibility to reach them), and are therefore not included in OpenMolcas.
We can use yum or dnf to install OpenMolcas on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install OpenMolcas.
Install OpenMolcas on CentOS 7 Using yum
Update yum database with yum using the following command.
sudo yum makecache
After updating yum database, We can install OpenMolcas using yum by running the following command:
sudo yum -y install OpenMolcas
Install OpenMolcas on CentOS 7 Using dnf
If you don’t have dnf installed you can install DNF on CentOS 7 first.
Update yum database with dnf using the following command.
sudo dnf makecache
After updating yum database, We can install OpenMolcas using dnf by running the following command:
sudo dnf -y install OpenMolcas
How To Uninstall OpenMolcas on CentOS 7
To uninstall only the OpenMolcas package we can use the following command:
sudo dnf remove OpenMolcas
References
Summary
In this tutorial we learn how to install OpenMolcas on CentOS 7 using yum and dnf.
