From 1c17ee3f131a77f201672a6787688460bac74d9f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= Date: Mon, 2 Mar 2020 10:24:47 +0100 Subject: [PATCH] modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb new file: d/deepdiff/deepdiff-4.0.6-Py-3.6.eb new file: g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb new file: h/HDF5/HDF5-1.10.6-intel-2017c.eb modified: h/HDF5/HDF5-1.10.6-intel-2020a.eb new file: o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb new file: o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb new file: p/PSI4/PSI4-1.3.2_fix_cmake_release.patch new file: p/pint/Pint-0.11-Py-3.6.eb new file: p/pluggy/pluggy-0.13.1-Py-3.6.eb new file: p/pydantic/pydantic-1.4-Py-3.6.eb new file: p/pyparsing/pyparsing-2.2.0-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.6.eb new file: v/Valgrind/Valgrind-3.15.0-intel-2017c.eb --- c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb | 2 +- c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb | 35 ++++++++ d/deepdiff/deepdiff-4.0.6-Py-3.6.eb | 20 +++++ .../GlobalArrays-5.7-intel-2020a.eb | 40 ++++++++++ h/HDF5/HDF5-1.10.6-intel-2017c.eb | 25 ++++++ h/HDF5/HDF5-1.10.6-intel-2020a.eb | 3 + .../OpenMolcas-18.09-intel-2020a-Py-3.7.eb | 66 ++++++++++++++++ ...OpenMolcas-pymolcas_only_in_ebprefix.patch | 26 ++++++ p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb | 5 +- p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb | 58 ++++++++++++++ p/PSI4/PSI4-1.3.2_fix_cmake_release.patch | 79 +++++++++++++++++++ p/pint/Pint-0.11-Py-3.6.eb | 20 +++++ p/pluggy/pluggy-0.13.1-Py-3.6.eb | 21 +++++ p/pydantic/pydantic-1.4-Py-3.6.eb | 20 +++++ p/pyparsing/pyparsing-2.2.0-Py-3.7.eb | 21 +++++ p/pytest/pytest-5.3.5-Py-3.6.eb | 30 +++++++ v/Valgrind/Valgrind-3.15.0-intel-2017c.eb | 29 +++++++ 17 files changed, 497 insertions(+), 3 deletions(-) create mode 100644 c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb create mode 100644 d/deepdiff/deepdiff-4.0.6-Py-3.6.eb create mode 100644 g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb create mode 100644 h/HDF5/HDF5-1.10.6-intel-2017c.eb create mode 100644 o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb create mode 100644 o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch create mode 100644 p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb create mode 100644 p/PSI4/PSI4-1.3.2_fix_cmake_release.patch create mode 100644 p/pint/Pint-0.11-Py-3.6.eb create mode 100644 p/pluggy/pluggy-0.13.1-Py-3.6.eb create mode 100644 p/pydantic/pydantic-1.4-Py-3.6.eb create mode 100644 p/pyparsing/pyparsing-2.2.0-Py-3.7.eb create mode 100644 p/pytest/pytest-5.3.5-Py-3.6.eb create mode 100644 v/Valgrind/Valgrind-3.15.0-intel-2017c.eb diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb b/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb index 2853e2d6..5df5c7a2 100644 --- a/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb +++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb @@ -19,7 +19,7 @@ builddependencies = [ ] dependencies = [ - ('HDF5', '1.10.4') + ('HDF5', '1.10.6', '-parallel') ] pretestopts = 'export OMP_NUM_THREADS=1 && ' diff --git a/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb b/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb new file mode 100644 index 00000000..d7419fbf --- /dev/null +++ b/c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2020 + +easyblock = 'CMakeMake' + +name = 'CheMPS2' +version = '1.8.9' + +homepage = 'https://github.com/SebWouters/CheMPS2' +description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the +density matrix renormalization group (DMRG) for ab initio quantum chemistry.""" + +toolchain = {'name': 'intel', 'version': '2020a'} + +source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] +sources = ['v%(version)s.tar.gz'] + +builddependencies = [ + ('CMake', '3.16.2', '', True) +] + +dependencies = [ + ('HDF5', '1.10.6', '-parallel') +] + +pretestopts = 'export OMP_NUM_THREADS=1 && ' +runtest = 'test' + +separate_build_dir = True + +sanity_check_paths = { + 'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'], + 'dirs': ['include/chemps2'] +} + +moduleclass = 'chem' diff --git a/d/deepdiff/deepdiff-4.0.6-Py-3.6.eb b/d/deepdiff/deepdiff-4.0.6-Py-3.6.eb new file mode 100644 index 00000000..1bc9f431 --- /dev/null +++ b/d/deepdiff/deepdiff-4.0.6-Py-3.6.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2019 + +easyblock = "PythonPackage" +name = 'deepdiff' +version = '4.0.6' + +homepage = 'https://pypi.org/project/deepdiff/' +description = 'Python 2 and 3 local_compatibility library.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = ['https://files.pythonhosted.org/packages/19/6e/47b8ec63a0dea28c7d59e8cfadc4ea11c53ee156100bf42fd63d92f32e65/'] +sources = ['deepdiff-%(version)s.tar.gz'] + +sanity_check_paths = { + 'dirs': [], + 'files': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb b/g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb new file mode 100644 index 00000000..038a3c72 --- /dev/null +++ b/g/GlobalArrays/GlobalArrays-5.7-intel-2020a.eb @@ -0,0 +1,40 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' +name = 'GlobalArrays' +version = '5.7' + +homepage = 'http://hpc.pnl.gov/globalarrays' +description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/GlobalArrays/ga/releases/download/'] +sources = ['v%(version)s/ga-%(version)s.tar.gz'] + +# patch for bugs on v5.7 causing errors on NWChem +patches = [ + 'GlobalArrays-v5.7_ga_diag_std.patch', # fix bug ga_diag_std https://github.com/GlobalArrays/ga/pull/101 + 'GlobalArrays-v5.7-intel-2018b-MKL_issue.patch', # fix MKL issue https://github.com/GlobalArrays/ga/pull/122 +] + +checksums = [ + '3ed1ab47adfda7bceb7beca12fc05a2e1631732f0e55bbaf9036dad4e3da4774', + '8049543e6442e13acb54cb4afd9a6ad78102864b2ef138ad9f4b1a45bd0666bb', # GlobalArrays-v5.7_ga_diag_std.patch + 'e5b9fff47d471b3552b167b82153f8f1fd6406c52e39a11b693cb9c4bf12645e', # GlobalArrays-v5.7-intel-2018b-MKL_issue.patch +] + +configopts = ' --with-mpi --enable-i8' +configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"' +configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"' + +# select armci network as (Comex) MPI-1 two-sided +configopts += ' --with-mpi-ts' + +sanity_check_paths = { + 'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libcomex.a', 'lib/libga.a'], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/h/HDF5/HDF5-1.10.6-intel-2017c.eb b/h/HDF5/HDF5-1.10.6-intel-2017c.eb new file mode 100644 index 00000000..7959e488 --- /dev/null +++ b/h/HDF5/HDF5-1.10.6-intel-2017c.eb @@ -0,0 +1,25 @@ +# IT4Innovations 2020 + +name = 'HDF5' +version = '1.10.6' +versionsuffix = '-parallel' + +homepage = 'http://www.hdfgroup.org/HDF5/' +description = """HDF5 is a unique technology suite that makes possible the management of + extremely large and local_complex data collections.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'pic': True, 'usempi': True} + +source_urls = [ + 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = [SOURCELOWER_TAR_GZ] + +configopts = '--enable-fortran --enable-cxx' + +dependencies = [ + ('zlib', '1.2.11', '', True), + ('Szip', '2.1', '', True), +] + +moduleclass = 'data' diff --git a/h/HDF5/HDF5-1.10.6-intel-2020a.eb b/h/HDF5/HDF5-1.10.6-intel-2020a.eb index ff955c62..9cafd43a 100644 --- a/h/HDF5/HDF5-1.10.6-intel-2020a.eb +++ b/h/HDF5/HDF5-1.10.6-intel-2020a.eb @@ -2,6 +2,7 @@ name = 'HDF5' version = '1.10.6' +versionsuffix = '-parallel' homepage = 'http://www.hdfgroup.org/HDF5/' description = """HDF5 is a unique technology suite that makes possible the management of @@ -14,6 +15,8 @@ source_urls = [ 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] sources = [SOURCELOWER_TAR_GZ] +configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx' + dependencies = [ ('zlib', '1.2.11', '', True), ('Szip', '2.1', '', True), diff --git a/o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb b/o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb new file mode 100644 index 00000000..bf4995bb --- /dev/null +++ b/o/OpenMolcas/OpenMolcas-18.09-intel-2020a-Py-3.7.eb @@ -0,0 +1,66 @@ +# IT4Innovations 2020 + +easyblock = 'CMakeMake' +name = 'OpenMolcas' +version = '18.09' +versionsuffix = '-Py-3.7' + +homepage = "https://gitlab.com/Molcas/OpenMolcas" +description = "OpenMolcas is a quantum chemistry software package" + +toolchain = {'name': 'intel', 'version': '2020a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://gitlab.com/Molcas/OpenMolcas/-/archive/v%(version)s/'] +sources = ["OpenMolcas-v%(version)s.tar.gz"] + +# This patch avoids a forced extra copy of 'pymolcas' script +# in a local folder of the user doing the build +# The 'make install' process will already install it in +# %(installdir)s/sbin/ +patches = ["OpenMolcas-pymolcas_only_in_ebprefix.patch"] + +checksums = [ + # OpenMolcas-18.09.tar.gz + ('b4f310fb65205c865ccc6373ce9c3833a586f8ff63a71a624cf793559c9b39cf', + '540ce05a6a08b42d0669a112abb22aa64ef62949c15cbc8b1a0bbef06e2d87c0'), + # OpenMolcas-pymolcas_only_in_ebprefix.patch + '56165ab4a752ef7cdbe3340c8c922fca04510e8ee2e4024ea654e6bcd83198f8' +] + +dependencies = [ + ('GlobalArrays', '5.7'), + ('HDF5', '1.10.6', '-parallel'), + ('Py', '3.7', '', True), + ('pyparsing', '2.2.0', '-Py-3.7', True), + ('six', '1.14.0', '-Py-3.7', True), + ('CheMPS2', '1.8.9'), +] + +builddependencies = [('CMake', '3.16.2', '', True)] + +separate_build_dir = True + +preconfigopts = 'GAROOT=$EBROOTGLOBALARRAYS' +configopts = '-DLINALG=MKL -DMKLROOT=$EBROOTIMKL/mkl -DMPI=ON -DGA=ON -DBUILD_SHARED_LIBS=ON -DTOOLS=ON -DFDE=ON ' +configopts += '-DCHEMPS2=ON -DCHEMPS2_DIR=$EBROOTCHEMPS2/bin' + +modextravars = { + 'MOLCAS': '%(installdir)s', + 'MOLCAS_DRIVER': '%(installdir)s/sbin/pymolcas', + 'MOLCAS_SOURCE': '%(installdir)s', +} + +sanity_check_paths = { + 'files': ['lib/libmolcas.so', 'bin/alaska.exe', 'bin/casvb.exe', 'bin/cht3.exe', 'bin/espf.exe', 'bin/gateway.exe', + 'bin/gugaci.exe', 'bin/last_energy.exe', 'bin/mbpt2.exe', 'bin/mcpdft.exe', 'bin/mrci.exe', + 'bin/qmstat.exe', 'bin/rassi.exe', 'bin/seward.exe', 'bin/vibrot.exe', 'bin/averd.exe', 'bin/ccsdt.exe', + 'bin/cpf.exe', 'bin/expbas.exe', 'bin/genano.exe', 'bin/gugadrt.exe', 'bin/localisation.exe', + 'bin/mckinley.exe', 'bin/motra.exe', 'bin/numerical_gradient.exe', 'bin/quater.exe', 'bin/rpa.exe', + 'bin/slapaf.exe', 'bin/caspt2.exe', 'bin/chcc.exe', 'bin/dynamix.exe', 'bin/ffpt.exe', 'bin/guessorb.exe', + 'bin/guga.exe', 'bin/loprop.exe', 'bin/mclr.exe', 'bin/mpprop.exe', 'bin/parnell.exe', 'bin/rasscf.exe', + 'bin/scf.exe', 'bin/surfacehop.exe', 'sbin/help_basis'], + 'dirs': ['data/', 'basis_library/'], +} + +moduleclass = 'chem' diff --git a/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch b/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch new file mode 100644 index 00000000..5d226218 --- /dev/null +++ b/o/OpenMolcas/OpenMolcas-pymolcas_only_in_ebprefix.patch @@ -0,0 +1,26 @@ +# Avoid a forced copy of the 'pymolcas' script in a local path +# of the user doing the build +# 'make install' will install it using the proper prefix +# by A. Lozano (ULiege) +--- a/sbin/install_pymolcas.sh 2018-09-02 09:35:13.000000000 +0200 ++++ b/sbin/install_pymolcas.sh 2019-03-11 16:53:29.224546598 +0100 +@@ -116,8 +116,8 @@ + echo "Is this OK? [Y/n] (will assume \"Yes\" in 25 seconds)" + while true ; do + if [ "$INTERACTIVE" = "0" ] ; then +- echo "Running in non-interactive mode, assuming \"Yes\"" +- answer="Yes" ++ echo "Running in non-interactive mode, assuming \"No\"" ++ answer="No" + else + read_timeout answer + fi +@@ -143,7 +143,7 @@ + echo "" + echo "*** You have to put pymolcas in any directory in your PATH" + if [ "$INTERACTIVE" = "0" ] ; then +- exit 3 ++ exit 0 + fi + break ;; + * ) echo "Please answer yes or no" diff --git a/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb b/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb index 06996db8..b2312835 100644 --- a/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb +++ b/p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb @@ -20,6 +20,7 @@ patches = ['PSI4-1.2.1_fix_cmake_release.patch'] dependencies = [ ('Py', '2.7', '', True), + ('scipy', '1.2.1', '', ('Py', '2.7')), # PCMSolver recent versions fail with recent intel local_compilers. # Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1 # See in more details: https://github.com/PCMSolver/pcmsolver/issues/159 @@ -42,7 +43,7 @@ configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' configopts += '-DPYMOD_INSTALL_LIBDIR=/python2.7/site-packages ' # Add bundled (downloaded) packages # -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore -configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON ' +configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON' # runtest uses ctest, and some of the thests have to be manually local_compared # to the reference output (those tests are marked failed) @@ -50,6 +51,6 @@ configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2 # runtest = '-L smoke' runtest = False -modextrapaths = {'PYTHONPATH': 'lib/python%(local_pyshortver)s/site-packages'} +modextrapaths = {'PYTHONPATH': 'lib/python2.7/site-packages'} moduleclass = 'chem' diff --git a/p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb b/p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb new file mode 100644 index 00000000..6733a462 --- /dev/null +++ b/p/PSI4/PSI4-1.3.2-intel-2017c-Py-3.6.eb @@ -0,0 +1,58 @@ +# IT4Innovations 2020 + +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.3.2' +versionsuffix = '-Py-3.6' + +homepage = 'http://www.psicode.org/' +description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for + efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform + local_computations with more than 2500 basis functions running serially or in parallel.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/psi4/psi4/archive'] +sources = ['v%(version)s.tar.gz'] +patches = ['PSI4-1.3.2_fix_cmake_release.patch'] + +dependencies = [ + ('Py', '3.6', '', True), + ('scipy', '1.3.0', '', ('Py', '3.6')), + # PCMSolver recent versions fail with recent intel local_compilers. + # Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1 + # See in more details: https://github.com/PCMSolver/pcmsolver/issues/159 + # ('PCMSolver', '1.2.1'), + ('CheMPS2', '1.8.9'), + # Tests are failing with pytest 3.9.2 + ('pytest', '5.3.5', '', ('Py', '3.6')), + ('networkx', '2.1', '', ('Py', '3.6')), + ('deepdiff', '4.0.6', '', ('Py', '3.6')), + ('pydantic', '1.4', '', ('Py', '3.6')), + ('Pint', '0.11', '', ('Py', '3.6')), +] + +builddependencies = [ + ('CMake', '3.16.2', '' ,True), + # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation + # ('Perl', '5.28.0'), +] + +configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' +# Install python mudule to the standard location instead of lib +configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.6/site-packages ' +# Add bundled (downloaded) packages +# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore +configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON' + +# runtest uses ctest, and some of the thests have to be manually local_compared +# to the reference output (those tests are marked failed) +# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework) +# runtest = '-L smoke' +runtest = False + +modextrapaths = {'PYTHONPATH': 'lib/python3.6/site-packages'} + +moduleclass = 'chem' diff --git a/p/PSI4/PSI4-1.3.2_fix_cmake_release.patch b/p/PSI4/PSI4-1.3.2_fix_cmake_release.patch new file mode 100644 index 00000000..54900902 --- /dev/null +++ b/p/PSI4/PSI4-1.3.2_fix_cmake_release.patch @@ -0,0 +1,79 @@ +# remove CMAKE_BUILD_TYPE check (beacuse it is set to EasyBuildRelease to avoid -O3 optimization flag) +# November 02nd 2018 by B. Hajgato - (Free University Brussels - VUB) +diff --new-file -ru psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake psi4-1.2.1/cmake/autocmake_safeguards.cmake +--- psi4-1.2.1.orig/cmake/autocmake_safeguards.cmake 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/cmake/autocmake_safeguards.cmake 2018-10-30 16:18:26.650251435 +0100 +@@ -19,8 +19,8 @@ + string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower) + string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper) + +-if(NOT cmake_build_type_tolower STREQUAL "debug" AND +- NOT cmake_build_type_tolower STREQUAL "release" AND +- NOT cmake_build_type_tolower STREQUAL "relwithdebinfo") +- message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).") +-endif() ++#if(NOT cmake_build_type_tolower STREQUAL "debug" AND ++# NOT cmake_build_type_tolower STREQUAL "release" AND ++# NOT cmake_build_type_tolower STREQUAL "relwithdebinfo") ++# message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).") ++#endif() +--- psi4-1.3.2/external/upstream/gau2grid/CMakeLists.txt.orig 2020-02-26 15:12:45.568705619 +0100 ++++ psi4-1.3.2/external/upstream/gau2grid/CMakeLists.txt 2020-02-26 15:13:58.557828579 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/dgasmith/gau2grid + GIT_TAG v1.3.1 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.3.2/external/upstream/libint/CMakeLists.txt.orig 2020-02-26 15:21:03.800544908 +0100 ++++ psi4-1.3.2/external/upstream/libint/CMakeLists.txt 2020-02-26 15:21:35.135596439 +0100 +@@ -14,6 +14,7 @@ + ExternalProject_Add(libint_external + # "git checkout" fails on Windows, because of "*" in filenames (e.g. basis set files) + URL https://github.com/evaleev/libint/archive/b13e71d3cf9960460c4019e5ecf2546a5f361c71.zip ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.3.2/external/upstream/dkh/CMakeLists.txt.orig 2020-02-26 15:21:03.800544908 +0100 ++++ psi4-1.3.2/external/upstream/dkh/CMakeLists.txt 2020-02-26 15:22:43.749709277 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/psi4/dkh + GIT_TAG v1.2 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.3.2/external/upstream/libefp/CMakeLists.txt.orig 2020-02-26 15:21:03.800544908 +0100 ++++ psi4-1.3.2/external/upstream/libefp/CMakeLists.txt 2020-02-26 15:23:21.038770601 +0100 +@@ -17,6 +17,7 @@ + GIT_REPOSITORY https://github.com/ilyak/libefp + GIT_TAG 15cd7ce # v1.5.0 + 10 (docs and a cmake lapack patch) + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.3.2/external/upstream/gdma/CMakeLists.txt.orig 2020-02-26 15:21:03.800544908 +0100 ++++ psi4-1.3.2/external/upstream/gdma/CMakeLists.txt 2020-02-26 15:24:08.662848920 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/psi4/gdma + GIT_TAG 9d607d7 # v2.2.6-2-g9d607d7 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.3.2/external/upstream/libxc/CMakeLists.txt.orig 2020-02-26 15:21:03.801544909 +0100 ++++ psi4-1.3.2/external/upstream/libxc/CMakeLists.txt 2020-02-26 15:24:46.702911478 +0100 +@@ -15,6 +15,7 @@ + GIT_REPOSITORY https://gitlab.com/libxc/libxc.git + GIT_TAG 4.3.3 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} diff --git a/p/pint/Pint-0.11-Py-3.6.eb b/p/pint/Pint-0.11-Py-3.6.eb new file mode 100644 index 00000000..baa957c9 --- /dev/null +++ b/p/pint/Pint-0.11-Py-3.6.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'Pint' +version = '0.11' + +homepage = 'https://pypi.org/project/pint' +description = 'Pint is a Python package to define, operate and manipulate physical quantities.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'dirs': [], + 'files': ['lib/python3.6/site-packages/%(name)s-0.0.0-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/p/pluggy/pluggy-0.13.1-Py-3.6.eb b/p/pluggy/pluggy-0.13.1-Py-3.6.eb new file mode 100644 index 00000000..d7942d88 --- /dev/null +++ b/p/pluggy/pluggy-0.13.1-Py-3.6.eb @@ -0,0 +1,21 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'pluggy' +version = '0.13.1' + +homepage = 'https://github.com/pytest-dev/pluggy' +description = 'Plugin and hook calling mechanisms for python.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/p/pydantic/pydantic-1.4-Py-3.6.eb b/p/pydantic/pydantic-1.4-Py-3.6.eb new file mode 100644 index 00000000..44ac4415 --- /dev/null +++ b/p/pydantic/pydantic-1.4-Py-3.6.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'pydantic' +version = '1.4' + +homepage = 'https://pypi.org/project/pydantic' +description = 'Data validation and settings management using Python type hinting.' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/p/pyparsing/pyparsing-2.2.0-Py-3.7.eb b/p/pyparsing/pyparsing-2.2.0-Py-3.7.eb new file mode 100644 index 00000000..d0d13638 --- /dev/null +++ b/p/pyparsing/pyparsing-2.2.0-Py-3.7.eb @@ -0,0 +1,21 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'pyparsing' +version = '2.2.0' + +homepage = 'http://pyparsing.wikispaces.com' +description = """The pyparsing module provides a library of classes + that client code uses to construct the grammar directly in Python code.""" + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'], + 'dirs': [], +} + +moduleclass = 'python' diff --git a/p/pytest/pytest-5.3.5-Py-3.6.eb b/p/pytest/pytest-5.3.5-Py-3.6.eb new file mode 100644 index 00000000..ccd8284d --- /dev/null +++ b/p/pytest/pytest-5.3.5-Py-3.6.eb @@ -0,0 +1,30 @@ +# IT4Innovations 2020 + +easyblock = 'PythonPackage' + +name = 'pytest' +version = '5.3.5' + +homepage = 'http://pytest.org' +description = 'Simple powerful testing with Python' + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +#download_dep_fail = True +use_pip = False + +dependencies = [ + ('six', '1.12.0'), + ('pluggy', '0.13.1'), + ('attrs', '19.1.0'), +] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'], +} + +moduleclass = 'python' diff --git a/v/Valgrind/Valgrind-3.15.0-intel-2017c.eb b/v/Valgrind/Valgrind-3.15.0-intel-2017c.eb new file mode 100644 index 00000000..2c82887c --- /dev/null +++ b/v/Valgrind/Valgrind-3.15.0-intel-2017c.eb @@ -0,0 +1,29 @@ +# IT4Innovations 2020 + +easyblock = 'ConfigureMake' + +name = 'Valgrind' +version = "3.15.0" + +homepage = 'http://valgrind.org/downloads/' +description = "Valgrind: Debugging and profiling tools" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'optarch': False} + +source_urls = ['https://sourceware.org/pub/valgrind/'] +sources = [SOURCELOWER_TAR_BZ2] + +configopts = ' --with-mpicc="$MPICC"' + +binaries = [ + 'callgrind_annotate', 'callgrind_control', 'cg_annotate', 'cg_diff', + 'cg_merge', 'ms_print', 'valgrind', 'valgrind-listener', 'vgdb' +] + +sanity_check_paths = { + 'files': ['bin/%s' % x for x in binaries], + 'dirs': [] +} + +moduleclass = 'debugger'