Merge branch 'it4i-karolina'

q/QuantumESPRESSO/QuantumESPRESSO-7.1-custom-ntypx.patch

@@ -0,0 +1,16 @@
+# IT4Innovations 2022
+# JK
+#
+# Changes the ntypx parameter to 32 based on a user request (RT#42268).
+diff -ruN qe-7.1.orig/Modules/parameters.f90 qe-7.1/Modules/parameters.f90
+--- qe-7.1.orig/Modules/parameters.f90	2022-12-01 13:39:23.964114000 +0100
++++ qe-7.1/Modules/parameters.f90	2022-12-01 13:40:18.080308000 +0100
+@@ -15,7 +15,7 @@
+ 
+   INTEGER, PARAMETER :: npk = 40000
+   !! max number of k-points
+-  INTEGER, PARAMETER :: ntypx = 10
++  INTEGER, PARAMETER :: ntypx = 32
+   !! max number of different types of atom
+   INTEGER, PARAMETER :: nsx = ntypx
+   !! max number of atomic species (CP)

q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-ntypx=32.eb

@@ -0,0 +1,61 @@
+# IT4Innovations 2022
+# JK
+
+name = 'QuantumESPRESSO'
+version = '7.1'
+versionsuffix = '-ntypx=32'
+
+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).
+
+This is a customized version whose ntypx parameter has changed to 32 (from default 10).
+"""
+
+toolchain = {'name': 'intel', 'version': '2022a'}
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+    toolchainopts = {'usempi': True, 'openmp': True,  'optarch': 'march=core-avx2', 'opt': 'O3'}
+else:
+    toolchainopts = {'usempi': True, 'openmp': True, 'opt': 'O3'}
+
+source_urls = [
+    'https://gitlab.com/QEF/q-e/-/archive/qe-%(version)s',
+    'https://github.com/dceresoli/qe-gipaw/releases/download/%(version)s/',
+    'https://github.com/wannier-developers/wannier90/archive/'
+]
+sources = [
+    {
+        'filename': 'q-e-qe-%(version)s.tar.gz',
+        'extract_cmd': 'mkdir -p %(builddir)s/qe-%(version)s && tar xzvf %s --strip-components=1 -C $_',
+    },
+    'qe-gipaw-%(version)s.tar.gz',
+    {'filename': 'wannier90-3.1.0.tar.gz', 'download_filename': 'v3.1.0.tar.gz'},
+]
+patches = ['QuantumESPRESSO-7.1-custom-ntypx.patch']
+checksums = [
+    {'q-e-qe-7.1.tar.gz': 'd56dea096635808843bd5a9be2dee3d1f60407c01dbeeda03f8256a3bcfc4eb6'},
+    {'qe-gipaw-7.1.tar.gz': '486b60f38fad7363f81d346adc69de004692f50c9f6be59eee5152a717ca1513'},
+    {'wannier90-3.1.0.tar.gz': '40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254'},
+    {'QuantumESPRESSO-7.1-custom-ntypx.patch': '1eaf4f090b51275a81f84798d4aff30e48e9a70db21236d7410daac321db6957'},
+]
+
+builddependencies = [('M4', '1.4.19')]
+
+dependencies = [
+    ('HDF5', '1.12.2'),
+    ('ELPA', '2021.11.001'),
+    ('libxc', '5.2.3'),
+]
+
+# 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'