How To Install PyQuante on CentOS 7
Introduction
In this tutorial we learn how to install PyQuante on CentOS 7.
What is PyQuante
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many “rate-determining” modules also written in C for speed. The resulting code, though not as fast as Jaguar, NWChem, Gaussian, or GAMESS, is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well-engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine. You might want to install PyQuante-libint as well, which speeds up the calculation of two-electron integrals.
We can use yum or dnf to install PyQuante on CentOS 7. In this tutorial we discuss both methods but you only need to choose one of method to install PyQuante.
Install PyQuante on CentOS 7 Using yum
Update yum database with yum using the following command.
sudo yum makecache
After updating yum database, We can install PyQuante using yum by running the following command:
sudo yum -y install PyQuante
Install PyQuante 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 PyQuante using dnf by running the following command:
sudo dnf -y install PyQuante
How To Uninstall PyQuante on CentOS 7
To uninstall only the PyQuante package we can use the following command:
sudo dnf remove PyQuante
References
Summary
In this tutorial we learn how to install PyQuante on CentOS 7 using yum and dnf.
