Add elk application definition

var/ramble/repos/builtin/applications/elk/application.py

@@ -0,0 +1,64 @@
+# Copyright 2022-2023 Google LLC
+#
+# Licensed under the Apache License, Version 2.0 <LICENSE-APACHE or
+# https://www.apache.org/licenses/LICENSE-2.0> or the MIT license
+# <LICENSE-MIT or https://opensource.org/licenses/MIT>, at your
+# option. This file may not be copied, modified, or distributed
+# except according to those terms.
+
+from ramble.appkit import *
+
+
+class Elk(ExecutableApplication):
+    '''
+    An all-electron full-potential linearised augmented-plane wave (LAPW) code
+    with many advanced features. Written originally at
+    Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research
+    and Training Network, the code is designed to be as simple as possible so
+    that new developments in the field of density functional theory (DFT) can
+    be added quickly and reliably. The code is freely available under the GNU
+    General Public License.
+
+    https://elk.sourceforge.io/
+
+    This package intentionally does not use spack, and instead relies on the
+    user to manage both the package install (eg via yum), and the environment
+    through explicit paths. By default, yum installs to
+    /usr/lib64/openmpi/bin/elk_openmpi
+    '''
+
+    name = 'elk'
+
+    tags('LAPW', 'density-functional-theory')
+
+    input_file('examples',
+               url='https://master.dl.sourceforge.net/project/elk/elk-4.3.6.tgz',
+               sha256='efd2893a55143ac045656d2acd1407becf773408a116c90771ed3ee9fede35c9',
+               description='Main installer which contains various example input decks and species'
+               )
+
+    executable('execute', '{install_prefix}/elk_openmpi', use_mpi=True)
+    executable('copy', 'cp {input_path}/elk.in {experiment_run_dir}/.', use_mpi=False)
+    executable('update_input', "sed -i 's|../../../species/|{examples}/species/|g' elk.in", use_mpi=False)
+
+    workload('Cu', executables=['copy', 'update_input', 'execute'], input='examples')
+
+    workload_variable('install_prefix', default='/usr/lib64/openmpi/bin',
+                      description='Install path to main executable',
+                      workloads=['Cu'])
+
+    workload_variable('input_path', default='{examples}/examples/basic/Cu',
+                      description='Path to input deck',
+                      workloads=['Cu'])
+
+    success_criteria('prints_done', mode='string', match=r'.*Elk code stopped.*', file='{experiment_run_dir}/{experiment_name}.out')
+
+    output_file = 'INFO.OUT'
+    metrics = ['Timings (CPU seconds)', 'initialisation', 'Hamiltonian and overlap matrix set up', 'first-variational eigenvalue equation', 'charge density calculation', 'potential calculation', 'total']
+
+    for metric in metrics:
+        figure_of_merit(metric,
+                        log_file=output_file,
+                        fom_regex=f'\s*(?P<metric>{metric})\s+:\s+(?P<value>[0-9]+\.[0-9]*).*',
+                        group_name='value', units='s'
+                        )