espresso

This module tests Espresso in available modules containing substring 'ESPResSo' which is different from Quantum Espresso. Tests included: - P3M benchmark - Ionic crystals - Weak scaling - Strong scaling Weak and strong scaling are options that are needed to be provided to the script and the system is either scaled based on number of cores or kept constant.

EESSI_ESPRESSO_LJ_PARTICLES

Bases: EESSI_ESPRESSO_base, EESSI_Mixin

assert_completion()

Check completion

assert_convergence()

Check convergence

required_mem_per_node()

LJ requires 200 MB per core

EESSI_ESPRESSO_P3M_IONIC_CRYSTALS

Bases: EESSI_ESPRESSO_base, EESSI_Mixin

assert_completion()

Check completion

assert_convergence()

Check convergence

set_executable_opts()

Set executable opts based on device_type parameter

EESSI_ESPRESSO_base

Bases: RunOnlyRegressionTest

assert_sanity()

Check all sanity criteria

set_ci_tag()

Setting tests under CI tag.

filter_scales()

Filtering function for filtering scales for P3M test and the LJ test. This is currently required because the 16 node test takes way too long and always fails due to time limit. Once a solution to mesh tuning algorithm is found, where we can specify the mesh sizes for a particular scale, this function can be removed.