Introduction
In this tutorial we learn how to install bagel on Ubuntu 22.04.
What is bagel
bagel is:
BAGEL (Brilliantly Advanced General Electronic-structure Library) is a
computational chemistry package aimed at large-scale parallel
computations. It specializes on highgly accurate methods and includes
density-fitting and relativistic effects for most of the methods it
implements.
It can compute energies and gradients for the following methods:
- Hartree-Fock (HF)
- Density-Functional Theory (DFT)
- Second-order Moeller-Plesset perturbation theory (MP2)
- Complete active space SCF (CASSCF)
- Complete active space second order perturbation theory (CASPT2)
- Extended multistate CASPT2 (XMS-CASPT2)
Additionally, it can compute energies for the following methods:
- Configuration-interaction singles (CIS)
- Full configuration-interaction (FCI)
- Multi-state internally contracted multireference configuration-interaction
(ic-MRCI) - N-electron valence-state second order perturbation theory (NEVPT2)
- Active-space decomposition (ASD) for dimers and for multiple sites via
density matrix renormalization group (ASD-DMRG)
BAGEL is able to optimize stationary geometries and conical intersections and
to compute vibrational frequencies.
BAGEL does not include a disk interface, so computations need to fit in
memory.
There are three methods to install bagel 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 bagel Using apt-get
Update apt database with apt-get using the following command.
sudo apt-get update
After updating apt database, We can install bagel using apt-get by running the following command:
sudo apt-get -y install bagel
Install bagel Using apt
Update apt database with apt using the following command.
sudo apt update
After updating apt database, We can install bagel using apt by running the following command:
sudo apt -y install bagel
Install bagel 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 bagel using aptitude by running the following command:
sudo aptitude -y install bagel
How To Uninstall bagel on Ubuntu 22.04
To uninstall only the bagel package we can use the following command:
sudo apt-get remove bagel
Uninstall bagel And Its Dependencies
To uninstall bagel and its dependencies that are no longer needed by Ubuntu 22.04, we can use the command below:
sudo apt-get -y autoremove bagel
Remove bagel Configurations and Data
To remove bagel configuration and data from Ubuntu 22.04 we can use the following command:
sudo apt-get -y purge bagel
Remove bagel configuration, data, and all of its dependencies
We can use the following command to remove bagel configurations, data and all of its dependencies, we can use the following command:
sudo apt-get -y autoremove --purge bagel
References
Summary
In this tutorial we learn how to install bagel package on Ubuntu 22.04 using different package management tools: apt, apt-get and aptitude.
