How To Install mpqc-openmpi on Ubuntu 18.04

In this tutorial we learn how to install mpqc-openmpi on Ubuntu 18.04. mpqc-openmpi is Massively Parallel Quantum Chemistry Program (OpenMPI transitional package)

Introduction

In this tutorial we learn how to install mpqc-openmpi on Ubuntu 18.04.

What is mpqc-openmpi

mpqc-openmpi is:

MPQC is an ab-inito quantum chemistry program. It is especially designed to compute molecules in a highly parallelized fashion.

This package merely depends on the main (MPI-enabled) mpqc package.

There are three methods to install mpqc-openmpi on Ubuntu 18.04. We can use apt-get, apt and aptitude. In the following sections we will describe each method. You can choose one of them.

Install mpqc-openmpi Using apt-get

Update apt database with apt-get using the following command.

sudo apt-get update

After updating apt database, We can install mpqc-openmpi using apt-get by running the following command:

sudo apt-get -y install mpqc-openmpi

Install mpqc-openmpi Using apt

Update apt database with apt using the following command.

sudo apt update

After updating apt database, We can install mpqc-openmpi using apt by running the following command:

sudo apt -y install mpqc-openmpi

Install mpqc-openmpi 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 mpqc-openmpi using aptitude by running the following command:

sudo aptitude -y install mpqc-openmpi

How To Uninstall mpqc-openmpi on Ubuntu 18.04

To uninstall only the mpqc-openmpi package we can use the following command:

sudo apt-get remove mpqc-openmpi

Uninstall mpqc-openmpi And Its Dependencies

To uninstall mpqc-openmpi and its dependencies that are no longer needed by Ubuntu 18.04, we can use the command below:

sudo apt-get -y autoremove mpqc-openmpi

Remove mpqc-openmpi Configurations and Data

To remove mpqc-openmpi configuration and data from Ubuntu 18.04 we can use the following command:

sudo apt-get -y purge mpqc-openmpi

Remove mpqc-openmpi configuration, data, and all of its dependencies

We can use the following command to remove mpqc-openmpi configurations, data and all of its dependencies, we can use the following command:

sudo apt-get -y autoremove --purge mpqc-openmpi

References

Summary

In this tutorial we learn how to install mpqc-openmpi package on Ubuntu 18.04 using different package management tools: apt, apt-get and aptitude.