From 6b40964f363c71fdc7744f311058c34cc22af394 Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Fri, 2 Nov 2018 08:32:25 +0100 Subject: [PATCH 1/8] {chem}[intel/2018b] PSI4 1.2.1 (REVIEW) --- .../c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb | 30 +++++ ...eepdiff-3.3.0-intel-2018b-Python-2.7.15.eb | 23 ++++ .../networkx-2.2-intel-2018b-Python-2.7.15.eb | 24 ++++ .../PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 53 +++++++++ .../p/PSI4/PSI4-1.2.1_fix_cmake_release.patch | 103 ++++++++++++++++++ .../pytest-3.8.2-intel-2018b-Python-2.7.15.eb | 64 +++++++++++ 6 files changed, 297 insertions(+) create mode 100644 easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb create mode 100644 easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb create mode 100644 easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb create mode 100644 easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb create mode 100644 easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch create mode 100644 easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb diff --git a/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb b/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb new file mode 100644 index 00000000000..7697e3ec641 --- /dev/null +++ b/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb @@ -0,0 +1,30 @@ +easyblock = 'CMakeMake' + +name = 'CheMPS2' +version = '1.8.8' + +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': '2018b'} + +sources = ['v%(version)s.tar.gz'] +source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] + +builddependencies = [('CMake', '3.12.1')] + +dependencies = [ + ('HDF5', '1.10.2') +] + +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/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb new file mode 100644 index 00000000000..1fe9fca4ae4 --- /dev/null +++ b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb @@ -0,0 +1,23 @@ +easyblock = 'PythonPackage' + +name = 'deepdiff' +version = '3.3.0' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://deepdiff.readthedocs.io/en/latest/' +description = """DeepDiff: Deep Difference of dictionaries, iterables and almost any other object recursively.""" + +toolchain = {'name': 'intel', 'version': '2018b'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] +checksums = ['ecad8e16a96ffd27e8f40c9801a6ab16ec6a7e7e6e6859a7710ba4695f22702c'] + +dependencies = [('Python', '2.7.15')] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'] +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb new file mode 100644 index 00000000000..efd96f7075a --- /dev/null +++ b/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb @@ -0,0 +1,24 @@ +easyblock = 'PythonPackage' + +name = 'networkx' +version = '2.2' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'https://pypi.python.org/pypi/networkx' +description = """NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics, + and functions of complex networks.""" + +toolchain = {'name': 'intel', 'version': '2018b'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_ZIP] +checksums = ['45e56f7ab6fe81652fb4bc9f44faddb0e9025f469f602df14e3b2551c2ea5c8b'] + +dependencies = [('Python', '2.7.15')] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb new file mode 100644 index 00000000000..a144a2cbe0f --- /dev/null +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -0,0 +1,53 @@ +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.2.1' +versionsuffix = '-Python-%(pyver)s' + +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 + computations with more than 2500 basis functions running serially or in parallel.""" + +toolchain = {'name': 'intel', 'version': '2018b'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/psi4/psi4/archive'] +sources = ['v%(version)s.tar.gz'] +checksums = ['fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020'] + +patches = [ + 'PSI4-%(version)s_fix_cmake_release.patch', +] + +dependencies = [ + ('Python', '2.7.15'), + ('Boost', '1.68.0', versionsuffix), + ('CheMPS2', '1.8.8'), + # Tests are failing with pytest 3.9.2 + ('pytest', '3.8.2', versionsuffix), + ('networkx', '2.2', versionsuffix), + ('deepdiff', '3.3.0', versionsuffix), +] + +builddependencies = [ + ('CMake', '3.12.1'), + #('Perl', '5.28.0'), # for the test suite +] + +configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' +# Install python mudule to the standard location instead of lib +configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/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 ' + +# runtest uses ctest, and some of the thests have to be manually 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/python%(pyshortver)s/site-packages'} + +moduleclass = 'chem' diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch new file mode 100644 index 00000000000..bf9c11b8eda --- /dev/null +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch @@ -0,0 +1,103 @@ +# remove CMAKE_BUILD_TYPE check (beacuse it is set to None to avoid -O3 optimizarion flag) +# For libxc, use O1 optimization flag, and optimize for generic architecture instead of native (only works with intel compiler) +# 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() +diff --new-file -ru psi4-1.2.1.orig/external/upstream/gau2grid/CMakeLists.txt psi4-1.2.1/external/upstream/gau2grid/CMakeLists.txt +--- psi4-1.2.1.orig/external/upstream/gau2grid/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/gau2grid/CMakeLists.txt 2018-10-30 16:36:23.558755892 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/dgasmith/gau2grid + GIT_TAG v1.1.0 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4-1.2.1/external/upstream/libint/CMakeLists.txt +--- psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/libint/CMakeLists.txt 2018-10-30 16:40:02.623920471 +0100 +@@ -15,6 +15,7 @@ + GIT_REPOSITORY https://github.com/evaleev/libint + GIT_TAG 024738c # v1.2.1+2 release-1-2-1 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +diff --new-file -ru psi4-1.2.1.orig/external/upstream/libxc/CMakeLists.txt psi4-1.2.1/external/upstream/libxc/CMakeLists.txt +--- psi4-1.2.1.orig/external/upstream/libxc/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/libxc/CMakeLists.txt 2018-10-30 16:29:37.513906489 +0100 +@@ -11,10 +11,12 @@ + + include(ExternalProject) + message(STATUS "Suitable Libxc could not be located, ${Magenta}Building Libxc${ColourReset} instead.") ++ string(REPLACE "-xHost" "" CMAKE_C_FLAGS_Libxc "${CMAKE_C_FLAGS} -O1 ") + ExternalProject_Add(libxc_external + GIT_REPOSITORY https://github.com/psi4/libxc + GIT_TAG libxc4retweaked # v4.0 (0387b1d1) + !62 + MVS corr + 4.0.2 bump + 2 build commits = c754e28 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +@@ -24,12 +26,12 @@ + -DNAMESPACE_INSTALL_INCLUDEDIR=/libxc + -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} + # OpenMP irrelevant +- -DENABLE_XHOST=${ENABLE_XHOST} ++ -DENABLE_XHOST=OFF + -DBUILD_FPIC=${BUILD_FPIC} + -DENABLE_GENERIC=${ENABLE_GENERIC} + -DLIBC_INTERJECT=${LIBC_INTERJECT} + -DBUILD_TESTING=OFF +- CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} ++ CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS_Libxc} + INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install) + + set(Libxc_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/Libxc CACHE PATH "path to internally built LibxcConfig.cmake" FORCE) +--- psi4-1.2.1/external/upstream/dkh/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/dkh/CMakeLists.txt 2018-10-31 12:48:38.125438986 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/psi4/dkh + GIT_TAG v1.2 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.2.1/external/upstream/libefp/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/libefp/CMakeLists.txt 2018-10-31 12:59:04.215388286 +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/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.2.1/external/upstream/gdma/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200 ++++ psi4-1.2.1/external/upstream/gdma/CMakeLists.txt 2018-10-31 12:49:20.773048665 +0100 +@@ -16,6 +16,7 @@ + GIT_REPOSITORY https://github.com/psi4/gdma + GIT_TAG 9d607d7 # v2.2.6-2-g9d607d7 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} diff --git a/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb new file mode 100644 index 00000000000..45b8eff4b19 --- /dev/null +++ b/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb @@ -0,0 +1,64 @@ +easyblock = 'Bundle' + +name = 'pytest' +version = '3.8.2' +versionsuffix = '-Python-%(pyver)s' + +homepage = 'http://pytest.org' +description = """pytest: simple powerful testing with Python""" + +toolchain = {'name': 'intel', 'version': '2018b'} + +dependencies = [('Python', '2.7.15')] + +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('py', '1.7.0', { + 'source_urls': ['https://pypi.python.org/packages/source/p/py/'], + 'checksums': ['bf92637198836372b520efcba9e020c330123be8ce527e535d185ed4b6f45694'], + }), + ('attrs', '18.2.0', { + 'modulename': 'attr', + 'source_urls': ['https://pypi.python.org/packages/source/a/attrs/'], + 'checksums': ['10cbf6e27dbce8c30807caf056c8eb50917e0eaafe86347671b57254006c3e69'], + }), + ('pluggy', '0.8.0', { + 'source_urls': ['https://pypi.python.org/packages/source/p/pluggy/'], + 'checksums': ['447ba94990e8014ee25ec853339faf7b0fc8050cdc3289d4d71f7f410fb90095'], + }), + ('atomicwrites', '1.2.1', { + 'source_urls': ['https://pypi.python.org/packages/source/a/atomicwrites/'], + 'checksums': ['ec9ae8adaae229e4f8446952d204a3e4b5fdd2d099f9be3aaf556120135fb3ee'], + }), + ('more-itertools', '4.3.0', { + 'modulename': 'more_itertools', + 'source_urls': ['https://pypi.python.org/packages/source/m/more-itertools/'], + 'checksums': ['c476b5d3a34e12d40130bc2f935028b5f636df8f372dc2c1c01dc19681b2039e'], + }), + ('scandir', '1.9.0', { + 'source_urls': ['https://pypi.python.org/packages/source/s/scandir/'], + 'checksums': ['44975e209c4827fc18a3486f257154d34ec6eaec0f90fef0cca1caa482db7064'], + }), + ('pathlib2', '2.3.2', { + 'source_urls': ['https://pypi.python.org/packages/source/p/pathlib2/'], + 'checksums': ['8eb170f8d0d61825e09a95b38be068299ddeda82f35e96c3301a8a5e7604cb83'], + }), + (name, version, { + 'source_urls': ['https://pypi.python.org/packages/source/p/pytest/'], + 'checksums': ['9332147e9af2dcf46cd7ceb14d5acadb6564744ddff1fe8c17f0ce60ece7d9a2'], + }), +] + +sanity_check_paths = { + 'files': ['bin/pytest'], + 'dirs': ['lib/python%(pyshortver)s/site-packages'], +} + +modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']} + +moduleclass = 'tools' From 6385e41942981977e194f42742a3e45932b41ec0 Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Fri, 2 Nov 2018 08:39:38 +0100 Subject: [PATCH 2/8] add chcksums --- .../easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb | 3 ++- .../p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 8 ++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb b/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb index 7697e3ec641..00e7dee08e1 100644 --- a/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb +++ b/easybuild/easyconfigs/c/CheMPS2/CheMPS2-1.8.8-intel-2018b.eb @@ -9,8 +9,9 @@ density matrix renormalization group (DMRG) for ab initio quantum chemistry.""" toolchain = {'name': 'intel', 'version': '2018b'} -sources = ['v%(version)s.tar.gz'] source_urls = ['https://github.com/SebWouters/CheMPS2/archive/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['c64a0572d333c7c071c3ef59cd95eeb39abe766496cb28df184ce44bdb38f75c'] builddependencies = [('CMake', '3.12.1')] diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb index a144a2cbe0f..5ba6890f5ca 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -14,10 +14,10 @@ toolchainopts = {'usempi': True} source_urls = ['https://github.com/psi4/psi4/archive'] sources = ['v%(version)s.tar.gz'] -checksums = ['fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020'] - -patches = [ - 'PSI4-%(version)s_fix_cmake_release.patch', +patches = ['PSI4-%(version)s_fix_cmake_release.patch'] +checksums = [ + 'fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020', # v1.2.1.tar.gz + '65bdae7fa4288ab811f65165a87d4be2a4cad4fbc9bf007755d60c7a829b61e4', # PSI4-1.2.1_fix_cmake_release.patch ] dependencies = [ From 6d865e5fbf14e33287b769d356c24ec1f3dd7f9e Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Fri, 2 Nov 2018 09:51:30 +0100 Subject: [PATCH 3/8] fix block comment and use Boost 1.67.0 w/ Python --- .../p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb index 5ba6890f5ca..2f18a1b1575 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -22,7 +22,7 @@ checksums = [ dependencies = [ ('Python', '2.7.15'), - ('Boost', '1.68.0', versionsuffix), + ('Boost', '1.67.0', versionsuffix), ('CheMPS2', '1.8.8'), # Tests are failing with pytest 3.9.2 ('pytest', '3.8.2', versionsuffix), @@ -32,7 +32,7 @@ dependencies = [ builddependencies = [ ('CMake', '3.12.1'), - #('Perl', '5.28.0'), # for the test suite + # ('Perl', '5.28.0'), # for the test suite ] configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF ' @@ -45,7 +45,7 @@ configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2 # runtest uses ctest, and some of the thests have to be manually 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 = '-L smoke' runtest = False modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} From 2c3c9d38793ed9228d0bfed2d0b1b87ab4f8810d Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Fri, 2 Nov 2018 10:09:55 +0100 Subject: [PATCH 4/8] Remove unnecessary Boost --- .../easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 1 - 1 file changed, 1 deletion(-) diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb index 2f18a1b1575..9cbb325cb79 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -22,7 +22,6 @@ checksums = [ dependencies = [ ('Python', '2.7.15'), - ('Boost', '1.67.0', versionsuffix), ('CheMPS2', '1.8.8'), # Tests are failing with pytest 3.9.2 ('pytest', '3.8.2', versionsuffix), From c9661df5b8aa136533a16d7d372cd7825054c47d Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Mon, 5 Nov 2018 10:55:37 +0100 Subject: [PATCH 5/8] comments adapted --- ...eepdiff-3.3.0-intel-2018b-Python-2.7.15.eb | 3 ++ .../networkx-2.2-intel-2018b-Python-2.7.15.eb | 3 ++ .../PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 9 +++- .../p/PSI4/PSI4-1.2.1_fix_cmake_release.patch | 44 +++++-------------- 4 files changed, 24 insertions(+), 35 deletions(-) diff --git a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb index 1fe9fca4ae4..07c79f3daca 100644 --- a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb @@ -15,6 +15,9 @@ checksums = ['ecad8e16a96ffd27e8f40c9801a6ab16ec6a7e7e6e6859a7710ba4695f22702c'] dependencies = [('Python', '2.7.15')] +use_pip = True +download_dep_fail = True + sanity_check_paths = { 'files': [], 'dirs': ['lib/python%(pyshortver)s/site-packages'] diff --git a/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb index efd96f7075a..3e2537f6828 100644 --- a/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/n/networkx/networkx-2.2-intel-2018b-Python-2.7.15.eb @@ -16,6 +16,9 @@ checksums = ['45e56f7ab6fe81652fb4bc9f44faddb0e9025f469f602df14e3b2551c2ea5c8b'] dependencies = [('Python', '2.7.15')] +use_pip = True +download_dep_fail = True + sanity_check_paths = { 'files': [], 'dirs': ['lib/python%(pyshortver)s/site-packages'], diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb index 9cbb325cb79..e9b347db756 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -17,11 +17,15 @@ sources = ['v%(version)s.tar.gz'] patches = ['PSI4-%(version)s_fix_cmake_release.patch'] checksums = [ 'fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020', # v1.2.1.tar.gz - '65bdae7fa4288ab811f65165a87d4be2a4cad4fbc9bf007755d60c7a829b61e4', # PSI4-1.2.1_fix_cmake_release.patch + '5c1027114dc1505c90c087af09c1c4cfbff5210de7fb7f9ae6a8fe60e917d614', # PSI4-1.2.1_fix_cmake_release.patch ] dependencies = [ ('Python', '2.7.15'), + # PCMSolver recent versions fail with recent intel 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', '1.8.8'), # Tests are failing with pytest 3.9.2 ('pytest', '3.8.2', versionsuffix), @@ -31,7 +35,8 @@ dependencies = [ builddependencies = [ ('CMake', '3.12.1'), - # ('Perl', '5.28.0'), # for the test suite + # 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 ' diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch index bf9c11b8eda..4270cb12135 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch @@ -1,5 +1,4 @@ -# remove CMAKE_BUILD_TYPE check (beacuse it is set to None to avoid -O3 optimizarion flag) -# For libxc, use O1 optimization flag, and optimize for generic architecture instead of native (only works with intel compiler) +# remove CMAKE_BUILD_TYPE check (beacuse it is set to None 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 @@ -40,37 +39,6 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -diff --new-file -ru psi4-1.2.1.orig/external/upstream/libxc/CMakeLists.txt psi4-1.2.1/external/upstream/libxc/CMakeLists.txt ---- psi4-1.2.1.orig/external/upstream/libxc/CMakeLists.txt 2018-07-25 04:11:25.000000000 +0200 -+++ psi4-1.2.1/external/upstream/libxc/CMakeLists.txt 2018-10-30 16:29:37.513906489 +0100 -@@ -11,10 +11,12 @@ - - include(ExternalProject) - message(STATUS "Suitable Libxc could not be located, ${Magenta}Building Libxc${ColourReset} instead.") -+ string(REPLACE "-xHost" "" CMAKE_C_FLAGS_Libxc "${CMAKE_C_FLAGS} -O1 ") - ExternalProject_Add(libxc_external - GIT_REPOSITORY https://github.com/psi4/libxc - GIT_TAG libxc4retweaked # v4.0 (0387b1d1) + !62 + MVS corr + 4.0.2 bump + 2 build commits = c754e28 - UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} - -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -@@ -24,12 +26,12 @@ - -DNAMESPACE_INSTALL_INCLUDEDIR=/libxc - -DBUILD_SHARED_LIBS=${BUILD_SHARED_LIBS} - # OpenMP irrelevant -- -DENABLE_XHOST=${ENABLE_XHOST} -+ -DENABLE_XHOST=OFF - -DBUILD_FPIC=${BUILD_FPIC} - -DENABLE_GENERIC=${ENABLE_GENERIC} - -DLIBC_INTERJECT=${LIBC_INTERJECT} - -DBUILD_TESTING=OFF -- CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS} -+ CMAKE_CACHE_ARGS -DCMAKE_C_FLAGS:STRING=${CMAKE_C_FLAGS_Libxc} - INSTALL_COMMAND DESTDIR=${CMAKE_BINARY_DIR}/stage ${CMAKE_MAKE_PROGRAM} install) - - set(Libxc_DIR ${STAGED_INSTALL_PREFIX}/share/cmake/Libxc CACHE PATH "path to internally built LibxcConfig.cmake" FORCE) --- psi4-1.2.1/external/upstream/dkh/CMakeLists.txt.orig 2018-07-25 04:11:25.000000000 +0200 +++ psi4-1.2.1/external/upstream/dkh/CMakeLists.txt 2018-10-31 12:48:38.125438986 +0100 @@ -16,6 +16,7 @@ @@ -101,3 +69,13 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libxc/CMakeLists.txt psi4- CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} +--- psi4-1.2.1/external/upstream/libxc/CMakeLists.txt.orig 2018-11-05 10:15:58.840945366 +0100 ++++ psi4-1.2.1/external/upstream/libxc/CMakeLists.txt 2018-11-05 10:14:59.248068042 +0100 +@@ -15,6 +15,7 @@ + GIT_REPOSITORY https://github.com/psi4/libxc + GIT_TAG libxc4retweaked # v4.0 (0387b1d1) + !62 + MVS corr + 4.0.2 bump + 2 build commits = c754e28 + UPDATE_COMMAND "" ++ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} From 5e6233b982deafc3f5b6f2e822500bd17bdb966a Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Mon, 5 Nov 2018 12:14:51 +0100 Subject: [PATCH 6/8] fix deepdiff (added jsonpickle) --- ...eepdiff-3.3.0-intel-2018b-Python-2.7.15.eb | 26 ++++++++++++++----- 1 file changed, 19 insertions(+), 7 deletions(-) diff --git a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb index 07c79f3daca..9d256bc9f87 100644 --- a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb @@ -1,4 +1,4 @@ -easyblock = 'PythonPackage' +easyblock = 'Bundle' name = 'deepdiff' version = '3.3.0' @@ -9,18 +9,30 @@ description = """DeepDiff: Deep Difference of dictionaries, iterables and almost toolchain = {'name': 'intel', 'version': '2018b'} -source_urls = [PYPI_SOURCE] -sources = [SOURCE_TAR_GZ] -checksums = ['ecad8e16a96ffd27e8f40c9801a6ab16ec6a7e7e6e6859a7710ba4695f22702c'] - dependencies = [('Python', '2.7.15')] -use_pip = True -download_dep_fail = True +exts_defaultclass = 'PythonPackage' +exts_default_options = { + 'download_dep_fail': True, + 'use_pip': True, +} + +exts_list = [ + ('jsonpickle', '1.0', { + 'source_urls': ['https://pypi.python.org/packages/source/j/jsonpickle/'], + 'checksums': ['d43ede55b3d9b5524a8e11566ea0b11c9c8109116ef6a509a1b619d2041e7397'], + }), + (name, version, { + 'source_urls': ['https://pypi.python.org/packages/source/d/deepdiff/'], + 'checksums': ['ecad8e16a96ffd27e8f40c9801a6ab16ec6a7e7e6e6859a7710ba4695f22702c'], + }), +] sanity_check_paths = { 'files': [], 'dirs': ['lib/python%(pyshortver)s/site-packages'] } +modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']} + moduleclass = 'tools' From 04616b2bdf85b1788f1ddefcaea17edd11469091 Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Tue, 6 Nov 2018 12:20:40 +0100 Subject: [PATCH 7/8] Change to PythonBundle --- .../deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb | 10 ++-------- .../p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb | 10 ++-------- 2 files changed, 4 insertions(+), 16 deletions(-) diff --git a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb index 9d256bc9f87..aad14be90f9 100644 --- a/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/d/deepdiff/deepdiff-3.3.0-intel-2018b-Python-2.7.15.eb @@ -1,4 +1,4 @@ -easyblock = 'Bundle' +easyblock = 'PythonBundle' name = 'deepdiff' version = '3.3.0' @@ -11,11 +11,7 @@ toolchain = {'name': 'intel', 'version': '2018b'} dependencies = [('Python', '2.7.15')] -exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'download_dep_fail': True, - 'use_pip': True, -} +use_pip = True exts_list = [ ('jsonpickle', '1.0', { @@ -33,6 +29,4 @@ sanity_check_paths = { 'dirs': ['lib/python%(pyshortver)s/site-packages'] } -modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']} - moduleclass = 'tools' diff --git a/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb index 45b8eff4b19..af0b5a81385 100644 --- a/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/pytest/pytest-3.8.2-intel-2018b-Python-2.7.15.eb @@ -1,4 +1,4 @@ -easyblock = 'Bundle' +easyblock = 'PythonBundle' name = 'pytest' version = '3.8.2' @@ -11,11 +11,7 @@ toolchain = {'name': 'intel', 'version': '2018b'} dependencies = [('Python', '2.7.15')] -exts_defaultclass = 'PythonPackage' -exts_default_options = { - 'download_dep_fail': True, - 'use_pip': True, -} +use_pip = True exts_list = [ ('py', '1.7.0', { @@ -59,6 +55,4 @@ sanity_check_paths = { 'dirs': ['lib/python%(pyshortver)s/site-packages'], } -modextrapaths = {'PYTHONPATH': ['lib/python%(pyshortver)s/site-packages']} - moduleclass = 'tools' From ae38b016e3c356541ff780edd42d7bd0eee471cc Mon Sep 17 00:00:00 2001 From: Balazs Hajgato Date: Fri, 9 Nov 2018 10:09:30 +0100 Subject: [PATCH 8/8] Change CMake build type from 'None' to 'EasyBuildRelease' --- .../p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb | 2 +- .../p/PSI4/PSI4-1.2.1_fix_cmake_release.patch | 14 +++++++------- 2 files changed, 8 insertions(+), 8 deletions(-) diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb index e9b347db756..2ccf743f82f 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1-intel-2018b-Python-2.7.15.eb @@ -17,7 +17,7 @@ sources = ['v%(version)s.tar.gz'] patches = ['PSI4-%(version)s_fix_cmake_release.patch'] checksums = [ 'fbde7ee67174f7ba7b7f6f4e8117ce8b80f5fd10414577f5b0fcdbaa6c8ba020', # v1.2.1.tar.gz - '5c1027114dc1505c90c087af09c1c4cfbff5210de7fb7f9ae6a8fe60e917d614', # PSI4-1.2.1_fix_cmake_release.patch + '38e964973d2f0797f28a9a09165ae67fc1dba454e44e5e40e9d3f06a22092efb', # PSI4-1.2.1_fix_cmake_release.patch ] dependencies = [ diff --git a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch index 4270cb12135..e59dca02bbc 100644 --- a/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch +++ b/easybuild/easyconfigs/p/PSI4/PSI4-1.2.1_fix_cmake_release.patch @@ -1,4 +1,4 @@ -# remove CMAKE_BUILD_TYPE check (beacuse it is set to None to avoid -O3 optimization flag) +# 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 @@ -24,7 +24,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/gau2grid/CMakeLists.txt ps GIT_REPOSITORY https://github.com/dgasmith/gau2grid GIT_TAG v1.1.0 UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -35,7 +35,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 GIT_REPOSITORY https://github.com/evaleev/libint GIT_TAG 024738c # v1.2.1+2 release-1-2-1 UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -45,7 +45,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 GIT_REPOSITORY https://github.com/psi4/dkh GIT_TAG v1.2 UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -55,7 +55,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 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/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -65,7 +65,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 GIT_REPOSITORY https://github.com/psi4/gdma GIT_TAG 9d607d7 # v2.2.6-2-g9d607d7 UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} @@ -75,7 +75,7 @@ diff --new-file -ru psi4-1.2.1.orig/external/upstream/libint/CMakeLists.txt psi4 GIT_REPOSITORY https://github.com/psi4/libxc GIT_TAG libxc4retweaked # v4.0 (0387b1d1) + !62 + MVS corr + 4.0.2 bump + 2 build commits = c754e28 UPDATE_COMMAND "" -+ PATCH_COMMAND sed -e "s/debug/none/" -i cmake/autocmake_safeguards.cmake ++ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}