diff --git a/d/decorator/decorator-4.4.0-Py-3.7.eb b/d/decorator/decorator-4.4.0-Py-3.7.eb new file mode 100644 index 00000000..62f11ca2 --- /dev/null +++ b/d/decorator/decorator-4.4.0-Py-3.7.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2020 + +easyblock = "PythonPackage" +name = 'decorator' +version = '4.4.0' + +homepage = 'https://pypi.python.org/pypi/decorator' +description = 'Better living through Python with decorators.' + +toolchain = {'name': 'Py', 'version': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'], +} + +moduleclass = 'python' diff --git a/d/deepdiff/deepdiff-4.0.6-Py-3.7.eb b/d/deepdiff/deepdiff-4.0.6-Py-3.7.eb new file mode 100644 index 00000000..b2710f2a --- /dev/null +++ b/d/deepdiff/deepdiff-4.0.6-Py-3.7.eb @@ -0,0 +1,20 @@ +# IT4Innovations 2020 + +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': '3.7'} + +source_urls = ['https://files.pythonhosted.org/packages/19/6e/47b8ec63a0dea28c7d59e8cfadc4ea11c53ee156100bf42fd63d92f32e65/'] +sources = ['deepdiff-%(version)s.tar.gz'] + +sanity_check_paths = { + 'dirs': [], + 'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'], +} + +moduleclass = 'python' diff --git a/n/networkx/networkx-2.3-Py-2.7.eb b/n/networkx/networkx-2.3-Py-3.7.eb similarity index 83% rename from n/networkx/networkx-2.3-Py-2.7.eb rename to n/networkx/networkx-2.3-Py-3.7.eb index 471426c0..1cb68051 100644 --- a/n/networkx/networkx-2.3-Py-2.7.eb +++ b/n/networkx/networkx-2.3-Py-3.7.eb @@ -9,7 +9,7 @@ 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 local_complex networks.""" -toolchain = {'name': 'Py', 'version': '2.7'} +toolchain = {'name': 'Py', 'version': '3.7'} source_urls = [PYPI_SOURCE] sources = [SOURCE_ZIP] @@ -20,7 +20,7 @@ dependencies = [ sanity_check_paths = { 'files': [], - 'dirs': ['lib/python3.6/site-packages/'], + 'dirs': ['lib/python3.7/site-packages/'], } moduleclass = 'python' diff --git a/p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.6.eb b/p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.6.eb new file mode 100644 index 00000000..6ba6e21c --- /dev/null +++ b/p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.6.eb @@ -0,0 +1,59 @@ +# 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': '2020a'} +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'), + ('HDF5', '1.10.6', '-parallel'), + # 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-intel-2020a-Py-3.7.eb b/p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.7.eb new file mode 100644 index 00000000..562c6d0b --- /dev/null +++ b/p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.7.eb @@ -0,0 +1,59 @@ +# IT4Innovations 2020 + +easyblock = 'EB_PSI' + +name = 'PSI4' +version = '1.3.2' +versionsuffix = '-Py-3.7' + +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': '2020a'} +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', '3.7', '', True), + ('scipy', '1.3.3', '', ('Py', '3.7')), + # 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 + # ('PCMSolver', '1.2.1'), + ('CheMPS2', '1.8.9'), + ('HDF5', '1.10.6', '-parallel'), + # Tests are failing with pytest 3.9.2 + ('pytest', '5.3.5', '', ('Py', '3.7')), + ('networkx', '2.3', '', ('Py', '3.7')), + ('deepdiff', '4.0.6', '', ('Py', '3.7')), + ('pydantic', '1.4', '', ('Py', '3.7')), + ('Pint', '0.11', '', ('Py', '3.7')), +] + +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=/python3.7/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 -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/python3.7/site-packages'} + +moduleclass = 'chem' diff --git a/p/Pint/Pint-0.11-Py-3.7.eb b/p/Pint/Pint-0.11-Py-3.7.eb new file mode 100644 index 00000000..45b0a22a --- /dev/null +++ b/p/Pint/Pint-0.11-Py-3.7.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': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'dirs': [], + 'files': ['lib/python3.7/site-packages/%(name)s-0.0.0-py3.7.egg'], +} + +moduleclass = 'python' diff --git a/p/pydantic/pydantic-1.4-Py-3.7.eb b/p/pydantic/pydantic-1.4-Py-3.7.eb new file mode 100644 index 00000000..aa4fc00c --- /dev/null +++ b/p/pydantic/pydantic-1.4-Py-3.7.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': '3.7'} + +source_urls = [PYPI_SOURCE] +sources = [SOURCE_TAR_GZ] + +sanity_check_paths = { + 'files': [], + 'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'], +} + +moduleclass = 'python' diff --git a/s/ShiftX2/ShiftX2-1.13.eb b/s/ShiftX2/ShiftX2-1.13.eb index 366166c9..e342fade 100644 --- a/s/ShiftX2/ShiftX2-1.13.eb +++ b/s/ShiftX2/ShiftX2-1.13.eb @@ -17,7 +17,7 @@ source_urls = ['http://www.shiftx2.ca/download'] sources = ['shiftx2-v113-linux-20180808.tgz'] dependencies = [ - ('Java', '1.8.0_221', '', True), + ('Java', '1.8.0_202', '', True), ] modextrapaths = {'PATH': ''}