{chem}[foss/2020b] QuantumESPRESSO v6.6

easybuild/easyconfigs/q/QuantumESPRESSO/QuantumESPRESSO-6.6-foss-2020b.eb

@@ -0,0 +1,43 @@
+name = 'QuantumESPRESSO'
+version = '6.6'
+
+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': '2020b'}
+toolchainopts = {'usempi': True, 'openmp': True}
+
+source_urls = [
+    'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
+    'https://github.com/dceresoli/qe-gipaw/archive/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    'qe-%(version)s-ReleasePack.tgz',
+    {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz'},
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+checksums = [
+    'de6996b9f1bf480bcd0166d24e918f5ff3c8fdb710f59f781bc9d33819280eb5',  # qe-6.6-ReleasePack.tgz
+    '277fbe3bd10cb8f64e0f351a0c2fff1f68fb3ccdeb18107900803f4566661459',  # qe-gipaw-6.6.tar.gz
+    '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254',  # wannier90-3.1.0.tar.gz
+]
+
+dependencies = [
+    ('HDF5', '1.10.7'),
+    ('ELPA', '2020.11.001'),
+    ('libxc', '4.3.4'),
+]
+
+# The third party packages should be installed separately and added as
+# dependencies.  The exception is w90, which is force built
+buildopts = 'all gwl xspectra couple epw gipaw w90'
+
+# parallel build tends to fail
+parallel = 1
+
+moduleclass = 'chem'