For organizations
Create one governed application service for laboratories, engineering groups, and teaching environments on infrastructure your organization controls.
Software Marketplace
Quantum ESPRESSO
Materials Science
Available on request
Plane-wave DFT for band structures, phonons, and materials modeling, with calculations distributed among MPI processes and k-point groups.
MPI
Batch execution
DFT
A managed scientific-software service for your organization
Provide research and engineering teams with approved applications and reproducible execution without asking them or your infrastructure team to maintain every software stack.
What your users can do
Choose an available application, configure a simulation, submit and track the run, review logs and status, and retrieve the recorded results.
What your infrastructure team gets
Control approved applications and versions, licensing integration, access, resource quotas, execution policies, data location, and run history.
How WECORE deploys and operates it
We package and validate applications, deploy the service on your OpenStack infrastructure, integrate licenses where required, and provide ongoing operations.
Overview
Understanding Quantum ESPRESSO.
Quantum ESPRESSO is an open-source suite for electronic-structure calculation and materials modeling using plane-wave basis sets and pseudopotentials. pw.x does the self-consistent field work; the surrounding tools cover phonons, projections, transport, and post-processing.
Use cases
What people run it for.
Band structures and densities of states
Characterize the electronic structure of a material through its band structure and density of states.
Structural relaxation and equations of state
Relax atomic positions and cell parameters, and fit equations of state to compare phases and pressures.
Phonon spectra and electron–phonon coupling
Compute phonon spectra and electron–phonon coupling for vibrational and transport properties.
Surfaces, adsorption, and high-throughput screening
Model surfaces and adsorption, and run the high-throughput screening campaigns that materials discovery depends on.
Run modes
How the application runs in a managed environment.
Managed batch execution
Managed batch submission
The platform schedules the simulation while MPI distributes the calculations among processes and k-point groups.
Managed batch execution
Tunable parallel layout
The number of MPI processes assigned to each k-point group is often the main factor in runtime, and the right allocation depends on the system size.
Available on request
Run scientific software without managing the cluster.
Tell us which scientific application you need and how you plan to use it.