{chem}[foss/2021a,intel/2021a] QuantumESPRESSO v6.8

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-foss-2021a.eb

@@ -0,0 +1,44 @@
+name = 'QuantumESPRESSO'
+version = '6.8'
+
+homepage = 'https://www.quantum-espresso.org'
+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).
+"""
+
+toolchain = {'name': 'foss', 'version': '2021a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
+    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s-ReleasePack.tgz',
+    'qe-gipaw-%(version)s.tar.gz',
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    'fc9b8141705d31db30f6cfe61d4e49867c7c3b04a59533eb7f90301fa8bd50ce',  # qe-%(version)s-ReleasePack.tgz
+    'ec6212b1f1084818a91b9980c6c24e4f9f7da2212e534732e0af6072addfb4dd',  # qe-gipaw-%(version)s.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.7'),
+    ('ELPA', '2021.05.001'),
+    ('libxc', '5.1.5'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.8-intel-2021a.eb

@@ -0,0 +1,44 @@
+name = 'QuantumESPRESSO'
+version = '6.8'
+
+homepage = 'https://www.quantum-espresso.org'
+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).
+"""
+
+toolchain = {'name': 'intel', 'version': '2021a'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
+    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s-ReleasePack.tgz',
+    'qe-gipaw-%(version)s.tar.gz',
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    'fc9b8141705d31db30f6cfe61d4e49867c7c3b04a59533eb7f90301fa8bd50ce',  # qe-%(version)s-ReleasePack.tgz
+    'ec6212b1f1084818a91b9980c6c24e4f9f7da2212e534732e0af6072addfb4dd',  # qe-gipaw-%(version)s.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.7'),
+    ('ELPA', '2021.05.001'),
+    ('libxc', '5.1.5'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built, and gipaw
+# which depends on qe source
+buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'