Information about the package, PyQuante, which is shipped with common Linux distributions. The PyQuante package is designed for, Python Quantum Chemistry.
Package Name:
PyQuante
Summary:
Python Quantum Chemistry
Description:
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.
Architecture:
x86_64
Version:
1.6.5
Release:
6.el6
Size:
1.0 M
Repository:
epel
From Repository:
Licence:
BSD
Control the PyQuante package with the following handy commands outlined below.
yum install PyQuante
This command will install PyQuante on the server.
yum remove PyQuante
This command will un-install PyQuante on the server. When you run this command, you will be asked if you are sure that you want to remove PyQuante, so you have to manually confirm that you want to do this.
yum -y remove PyQuante
This command will un-install PyQuante on the server. When you run this command with th e -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove PyQuante when using the -y flag.
yum update PyQuante
This command will update PyQuante to the latest version. When you run this command, you will be asked if you are sure that you want to remove PyQuante, so you have to manually confirm that you want to do this.
yum -y update PyQuante
This command will update PyQuante to the latest version. When you run this command with the -y flag, you will not be prompted to check that you are sure you want to remove the package - so be sure you absolutely want to remove PyQuante when using the -y flag.
yum info PyQuante
This command will show you core information about the PyQuante package.
yum deplist PyQuante
This command will show you the dependencies for PyQuante. Thankfully, when using Yum, if dependencies are required, these are also installed at the same time so you don't have to worry too much about that.
yum check-update PyQuante
This command will check if there is an update waiting on PyQuante. When you run this command this will return nothing if there is nothing to update, or, will return the package name if the package is due to be updated.