Siesta release 5

easybuild/easyconfigs/s/Siesta/Siesta-5.0.1-cpeGNU-23.09-GPU.eb

@@ -0,0 +1,55 @@
+easyblock = 'CMakeMake'
+
+name =          'Siesta'
+version =       '5.0.1'
+versionsuffix = '-GPU'
+
+homepage = 'https://siesta-project.org/siesta/'
+
+whatis = [
+    'Description: SIESTA is both a method and its computer program implementation, to perform ' +
+    'efficient electronic  structure calculations and ab initio molecular dynamics ' +
+    'simulations of molecules and solids.'
+]
+
+description = """
+SIESTA is both a method and its computer program implementation, to perform 
+efficient electronic  structure calculations and ab initio molecular dynamics 
+simulations of molecules and solids.
+"""
+
+docurls = [
+    'Web-based documentation on https://docs.siesta-project.org/'
+]
+
+toolchain = {'name': 'cpeGNU', 'version': '23.09'}
+toolchainopts = {'usempi': True, 'precise': True, 'openmp': False}
+
+source_urls = ['https://gitlab.com/siesta-project/siesta/-/releases/%(version)s/downloads']
+sources =     [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('cray-hdf5/1.12.2.7', EXTERNAL_MODULE),
+    ('cray-netcdf/4.9.0.7', EXTERNAL_MODULE),
+    ('cray-parallel-netcdf/1.12.3.7', EXTERNAL_MODULE),
+    ('cray-fftw/3.3.10.5', EXTERNAL_MODULE),
+    ('METIS', '5.1.0', ''),
+    ('ELPA', '2023.11.001', '-rocm-5.2.3'),
+]
+
+configopts  = '-D CMAKE_BUILD_TYPE=Release '
+configopts += '-D SIESTA_WITH_FLOOK=OFF '
+configopts += '-D SIESTA_WITH_MPI=ON '
+configopts += '-D SIESTA_WITH_ELPA=ON '
+configopts += '-D SCALAPACK_LIBRARY=-lsci_gnu '
+
+modextravars = {
+    'SIESTA_ELPA_GPU_STRING': 'amd',
+}
+
+sanity_check_paths = {
+    'files': ['bin/siesta'],
+    'dirs':  ['bin'],
+}
+
+moduleclass = 'phys'