diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-custom-ntypx.patch b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-custom-ntypx.patch new file mode 100644 index 00000000..f83de322 --- /dev/null +++ b/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) diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-ntypx=32.eb b/q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-ntypx=32.eb new file mode 100644 index 00000000..b4890bc2 --- /dev/null +++ b/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'