QuantumESPRESSO is a software module available on Comet.
To access QuantumESPRESSO on Comet, run module load QuantumESPRESSO. This will load the default version of QuantumESPRESSO.
An overview of the module information is shown below (module -r spider ^QuantumESPRESSO$):
QuantumESPRESSO: QuantumESPRESSO/7.4-foss-2024a
Description:
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).
This module can be loaded directly: module load QuantumESPRESSO/7.4-foss-2024a
Help:
Description
===========
Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
More information
================
- Homepage: https://www.quantum-espresso.org
If there are multiple versions of QuantumESPRESSO listed, then you can load a specific version as follows:
$ module load QuantumESPRESSO/version_string
You can find the most up to date information whilst logged on to Comet by running module -r spider ^QuantumESPRESSO$.
The module QuantumESPRESSO has the following embedded help text (module help QuantumESPRESSO):
Description
===========
Quantum ESPRESSO is an integrated suite of computer codes
for electronic-structure calculations and materials modeling at the nanoscale.
It is based on density-functional theory, plane waves, and pseudopotentials
(both norm-conserving and ultrasoft).
More information
================
- Homepage: https://www.quantum-espresso.org
The default version of the module QuantumESPRESSO has the following dependencies: