{chem}[foss/2022a] CP2K v9.1, v2022.1

easybuild/easyconfigs/c/CP2K/CP2K-2022.1-foss-2022a.eb

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+##
+# Author:    Robert Mijakovic <[email protected]>
+##
+name = 'CP2K'
+version = '2022.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['2c34f1a7972973c62d471cd35856f444f11ab22f2ff930f6ead20f3454fd228b']
+
+#                https://github.com/cp2k/cp2k/releases/download/v2022.1/cp2k-2022.1.tar.bz2
+dependencies = [
+    ('Libint', '2.6.0', '-lmax-6-cp2k'),
+    ('libxc', '5.2.3'),
+    ('libxsmm', '1.17'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.8.0'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/c/CP2K/CP2K-9.1-foss-2022a.eb

@@ -0,0 +1,39 @@
+##
+# Author:    Robert Mijakovic <[email protected]>
+##
+name = 'CP2K'
+version = '9.1'
+
+homepage = 'https://www.cp2k.org/'
+description = """CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular
+ simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different
+ methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and
+ classical pair and many-body potentials. """
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'pic': True, 'openmp': True}
+
+source_urls = ['https://github.com/cp2k/cp2k/releases/download/v%(version)s.0/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['fedb4c684a98ad857cd49b69a3ae51a73f85a9c36e9cb63e3b02320c74454ce6']
+
+dependencies = [
+    ('Libint', '2.6.0', '-lmax-6-cp2k'),
+    ('libxc', '5.2.3'),
+    ('libxsmm', '1.17'),
+    ('FFTW', '3.3.10'),
+    ('PLUMED', '2.8.0'),
+]
+
+builddependencies = [
+    ('flex', '2.6.4'),
+    ('Bison', '3.8.2'),
+]
+
+type = 'psmp'
+
+# regression test reports handful of failures,
+# we're assuming those are OK to ignore...
+ignore_regtest_fails = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/Libint/Libint-2.6.0-GCC-11.3.0-lmax-6-cp2k.eb

@@ -0,0 +1,52 @@
+##
+# Author:    Robert Mijakovic <[email protected]>
+##
+name = 'Libint'
+version = '2.6.0'
+local_lmax = 6
+# custom configuration, to be used as dependency for CP2K
+versionsuffix = '-lmax-%s-cp2k' % local_lmax
+
+homepage = 'https://github.com/evaleev/libint'
+description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
+ matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+toolchainopts = {'pic': True, 'cstd': 'c++11'}
+
+source_urls = ['https://github.com/evaleev/libint/archive']
+sources = ['v%(version)s.tar.gz']
+patches = [
+    'Libint-%(version)s_fix-LIBINT2-MAX-AM-default1.patch',
+    'Libint-2.6.0_remove-test-eri.patch',
+]
+checksums = [
+    '4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa',  # v2.6.0.tar.gz
+    # Libint-2.6.0_fix-LIBINT2-MAX-AM-default1.patch
+    'e5445c89639d113be7726c2bc1164d2f6ea75e76abbb1c94acd55c508693d5ab',
+    # Libint-2.6.0_remove-test-eri.patch
+    'e47868901250078adeb35b80ab866ba8063ad9756881d1b557cb925334df653b',
+]
+
+builddependencies = [
+    ('Autotools', '20220317'),
+    ('GMP', '6.2.1'),
+    ('Boost', '1.79.0'),
+    ('Eigen', '3.4.0'),
+    ('Python', '3.10.4'),
+]
+
+# configure options as required by CP2K,
+# see Jenkinsfile in https://github.com/cp2k/libint-cp2k
+local_eri_max_am = '%s,%s' % (local_lmax, local_lmax - 1)
+local_eri23_max_am = '%s,%s' % (local_lmax + 2, local_lmax + 1)
+
+libint_compiler_configopts = '--enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=%s ' % local_lmax
+libint_compiler_configopts += '--with-eri-max-am=%s ' % local_eri_max_am
+libint_compiler_configopts += '--with-eri2-max-am=%s ' % local_eri23_max_am
+libint_compiler_configopts += '--with-eri3-max-am=%s ' % local_eri23_max_am
+libint_compiler_configopts += '--enable-generic-code --disable-unrolling'
+
+with_fortran = True
+
+moduleclass = 'chem'

easybuild/easyconfigs/l/libxsmm/libxsmm-1.17-GCC-11.3.0.eb

@@ -0,0 +1,27 @@
+easyblock = 'ConfigureMake'
+
+name = 'libxsmm'
+version = '1.17'
+
+homepage = 'https://github.com/hfp/libxsmm'
+description = """LIBXSMM is a library for small dense and small sparse matrix-matrix multiplications
+targeting Intel Architecture (x86)."""
+
+toolchain = {'name': 'GCC', 'version': '11.3.0'}
+
+source_urls = ['https://github.com/hfp/libxsmm/archive/']
+sources = ['%(version)s.tar.gz']
+checksums = ['8b642127880e92e8a75400125307724635ecdf4020ca4481e5efe7640451bb92']
+
+# install both static and dynamic version
+installopts = ['PREFIX=%(installdir)s', 'PREFIX=%(installdir)s STATIC=0']
+
+skipsteps = ['configure']
+maxparallel = 1
+
+sanity_check_paths = {
+    'files': ['bin/libxsmm_gemm_generator', 'include/libxsmm.h', 'lib/libxsmm.a', 'lib/libxsmm.%s' % SHLIB_EXT],
+    'dirs': ['share']
+}
+
+moduleclass = 'math'

easybuild/easyconfigs/p/PLUMED/PLUMED-2.8.0-foss-2022a.eb

@@ -0,0 +1,60 @@
+easyblock = 'ConfigureMake'
+
+name = 'PLUMED'
+version = '2.8.0'
+
+homepage = 'https://www.plumed.org'
+description = """PLUMED is an open source library for free energy calculations in molecular systems which
+ works together with some of the most popular molecular dynamics engines. Free energy calculations can be
+ performed as a function of many order parameters with a particular  focus on biological problems, using
+ state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
+ The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
+"""
+
+toolchain = {'name': 'foss', 'version': '2022a'}
+toolchainopts = {'usempi': 'True'}
+
+source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['24b243c531fa83752be5e54f5f0b677164855da539bc2b2c5b00dcc9f192aa82']
+
+builddependencies = [
+    ('xxd', '8.2.4220'),
+]
+
+dependencies = [
+    ('zlib', '1.2.12'),
+    ('GSL', '2.7'),
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('Boost', '1.79.0'),
+]
+
+preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
+configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
+configopts += '--enable-boost_graph --enable-boost_serialization '
+configopts += '--enable-asmjit '
+prebuildopts = 'source sourceme.sh && '
+
+# make sure that ld.gold linker is used
+# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
+# (problem with intel build but maintain consistency between easyconfigs)
+buildopts = 'LD_RO="ld.gold -r -o"'
+
+# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
+preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
+
+sanity_check_paths = {
+    'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
+    'dirs': [],
+}
+
+sanity_check_commands = ["python -c 'import plumed'"]
+
+modextrapaths = {
+    'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
+    'PLUMED_ROOT': 'lib/plumed',
+    'PYTHONPATH': 'lib/plumed/python',
+}
+
+moduleclass = 'chem'

easybuild/easyconfigs/x/xxd/xxd-8.2.4220-GCCcore-11.3.0.eb

@@ -0,0 +1,39 @@
+# Last contribution from the NIHR Biomedical Research Centre
+# Guy's and St Thomas' NHS Foundation Trust and King's College London
+# uploaded by J. Sassmannshausen
+
+easyblock = 'MakeCp'
+
+name = 'xxd'
+version = '8.2.4220'
+
+homepage = 'https://www.vim.org'
+description = """xxd is part of the VIM package and this will only install xxd, not vim!
+xxd converts to/from hexdumps of binary files."""
+
+toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
+
+source_urls = ['https://github.com/vim/vim/archive/refs/tags']
+sources = ['v%(version)s.tar.gz']
+checksums = [
+    '8b0406834b4f03af8bc6dedbf4c69977f7b9df6905182623842d7c4f3065c604',  # v8.2.4220.tar.gz
+]
+
+builddependencies = [
+    ('binutils', '2.38'),
+]
+
+start_dir = 'src/xxd'
+
+files_to_copy = [
+    (['xxd'], 'bin'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/xxd'],
+    'dirs': [],
+}
+
+sanity_check_commands = ["xxd -h 2>&1 | grep -A 4 '^Usage:'"]
+
+moduleclass = 'tools'