From 21aadb6bd4f9ea6de934f480b9efa4fda524f05e Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Thu, 14 Sep 2023 09:04:23 +0200 Subject: [PATCH] new file: a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb new file: a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb new file: c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb new file: d/DFTB+/DFTB+-23.1-intel-2022a.eb new file: d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb new file: d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb new file: e/ELPA/ELPA-2022.05.001-intel-2022b.eb new file: e/ELSI/ELSI-2.9.1-intel-2022a.eb new file: h/HDF5/HDF5-1.10.3-foss-2022b.eb new file: h/HDF5/HDF5-1.10.3.patch new file: m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb new file: m/medfile/medfile-4.1.1-foss-2021b.eb new file: m/medfile/medfile-4.1.1-foss-2022b.eb new file: o/ORCA/ORCA-5.0.3-foss-2022a.eb new file: o/ORCA/ORCA-5.0.3-foss-2022b.eb new file: o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb new file: o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb new file: p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb new file: p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb new file: s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb new file: t/tblite/tblite-0.3.0-intel-2022a.eb new file: t/tblite/tblite-0.3.0-intel-2022b.eb new file: x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb --- a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb | 33 ++ a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb | 38 ++ ...ode_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb | 35 ++ d/DFTB+/DFTB+-23.1-intel-2022a.eb | 82 ++++ d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb | 42 ++ d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb | 42 ++ d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb | 42 ++ e/ELPA/ELPA-2022.05.001-intel-2022b.eb | 41 ++ e/ELSI/ELSI-2.9.1-intel-2022a.eb | 39 ++ h/HDF5/HDF5-1.10.3-foss-2022b.eb | 45 ++ h/HDF5/HDF5-1.10.3.patch | 15 + .../MEDCOUPLING-9.10.0-foss-2022b.eb | 66 +++ m/medfile/medfile-4.1.1-foss-2021b.eb | 42 ++ m/medfile/medfile-4.1.1-foss-2022b.eb | 39 ++ o/ORCA/ORCA-5.0.3-foss-2022a.eb | 35 ++ o/ORCA/ORCA-5.0.3-foss-2022b.eb | 35 ++ o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb | 41 ++ o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb | 90 ++++ p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb | 62 +++ p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb | 433 +++++++++++++++++ p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb | 437 ++++++++++++++++++ .../SALOME_CONFIGURATION-9.10.0.eb | 29 ++ t/tblite/tblite-0.3.0-intel-2022a.eb | 26 ++ t/tblite/tblite-0.3.0-intel-2022b.eb | 26 ++ x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb | 37 ++ 25 files changed, 1852 insertions(+) create mode 100644 a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb create mode 100644 a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb create mode 100644 c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb create mode 100644 d/DFTB+/DFTB+-23.1-intel-2022a.eb create mode 100644 d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb create mode 100644 d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb create mode 100644 d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb create mode 100644 e/ELPA/ELPA-2022.05.001-intel-2022b.eb create mode 100644 e/ELSI/ELSI-2.9.1-intel-2022a.eb create mode 100644 h/HDF5/HDF5-1.10.3-foss-2022b.eb create mode 100644 h/HDF5/HDF5-1.10.3.patch create mode 100644 m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb create mode 100644 m/medfile/medfile-4.1.1-foss-2021b.eb create mode 100644 m/medfile/medfile-4.1.1-foss-2022b.eb create mode 100644 o/ORCA/ORCA-5.0.3-foss-2022a.eb create mode 100644 o/ORCA/ORCA-5.0.3-foss-2022b.eb create mode 100644 o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb create mode 100644 o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb create mode 100644 p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb create mode 100644 p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb create mode 100644 p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb create mode 100644 s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb create mode 100644 t/tblite/tblite-0.3.0-intel-2022a.eb create mode 100644 t/tblite/tblite-0.3.0-intel-2022b.eb create mode 100644 x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb diff --git a/a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb b/a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb new file mode 100644 index 00000000..eda715b6 --- /dev/null +++ b/a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb @@ -0,0 +1,33 @@ +# IT4Innovations +# LK 2021 + +name = 'ANSYS' +version = '2023R1' +versionsuffix = '-alamerini' + +homepage = 'http://www.ansys.com' +description = """ANSYS simulation software enables organizations to confidently predict + how their products will operate in the real world. We believe that every product is + a promise of something greater. """ + +toolchain = SYSTEM + +sources = [ + {'filename': '%(name)s%(version)s_LINX64_DISK1.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK2.iso', 'extract_cmd': '7z x -aos %s'}, + {'filename': '%(name)s%(version)s_LINX64_DISK3.iso', 'extract_cmd': '7z x -aos %s'}, +] + +checksums = [ + {'ANSYS2023R1_LINX64_DISK1.iso': 'fa3f75c1fa14ae7cf2da56e9912151b4'}, + {'ANSYS2023R1_LINX64_DISK2.iso': '7cd1c490aeeeede3b8651c747002e4f2'}, + {'ANSYS2023R1_LINX64_DISK3.iso': '677341a8fd5cb45535115345c7dd55b9'}, +] + +osdependencies = [('p7zip', 'p7zip-plugins')] + +import os +license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '150.217.19.70') +license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2335:1085') + +moduleclass = 'tools' diff --git a/a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb b/a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb new file mode 100644 index 00000000..b3aa9962 --- /dev/null +++ b/a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb @@ -0,0 +1,38 @@ +# IT$Innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'arpack-ng' +version = "3.8.0" + +homepage = 'https://github.com/opencollab/arpack-ng' +description = """ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems.""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'pic': True, 'usempi': True} + +github_account = 'opencollab' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +checksums = ['ada5aeb3878874383307239c9235b716a8a170c6d096a6625bfd529844df003d'] + +builddependencies = [ + ('Autotools', '20220317'), + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('Eigen', '3.4.0') +] + +preconfigopts = "sh bootstrap && " +configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"' + +sanity_check_paths = { + 'files': ["lib64/libarpack.la", "lib64/libarpack.%s" % SHLIB_EXT, + "lib64/libparpack.la", "lib64/libparpack.%s" % SHLIB_EXT], + 'dirs': [] +} + +moduleclass = 'numlib' diff --git a/c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb b/c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb new file mode 100644 index 00000000..ade02336 --- /dev/null +++ b/c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb @@ -0,0 +1,35 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'PythonPackage' + +name = 'Code-Aster' +version = '14.6' + +homepage = 'https://code-aster.org/V2/spip.php?article272' +description = """Code_Aster is a free and open source software package for civil and structural engineering, finite element analysis and numerical simulation in structural mechanics.""" + +toolchain = {'name': 'GCC', 'version': '12.3.0'} + +source_urls = ['https://code-aster.org/FICHIERS/'] +sources = ['ster-full-src-%(version)s.0-1.noarch.tar.gz'] +checksums = ['42'] + +dependencies = [ + ('binutils', '2.40'), + ('Python', '3.11.3'), + ('Tk', '8.6.13'), + ('Bison', '3.8.2'), + ('flex', '2.6.4'), + ('Boost', '1.82.0'), + ('zlib', '1.2.13'), + ('NVHPC', '23.7', '', True) +] + +sanity_check_paths = {'files': [], 'dirs': [ + 'lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/numpy'], } + +sanity_check_commands = [ + ('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')] + +moduleclass = 'python' diff --git a/d/DFTB+/DFTB+-23.1-intel-2022a.eb b/d/DFTB+/DFTB+-23.1-intel-2022a.eb new file mode 100644 index 00000000..b9917163 --- /dev/null +++ b/d/DFTB+/DFTB+-23.1-intel-2022a.eb @@ -0,0 +1,82 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'CMakeMake' + +name = 'DFTB+' +version = '23.1' + +homepage = 'https://www.dftb-plus.info' +description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. +It is based on the Density Functional Tight Binding (DFTB) method, containing +almost all of the useful extensions which have been developed for the DFTB +framework so far. Using DFTB+ you can carry out quantum mechanical simulations +like with ab-initio density functional theory based packages, but in an +approximate way gaining typically around two order of magnitude in speed.""" + +toolchain = {'name': 'intel', 'version': '2022a'} +# AMD/intel cpu +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'} +else: + toolchainopts = {'lowopt': True, 'optarch': False} + + +local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/' +local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir) +local_external_extract += ' --strip-components=1 -xzf %%s' + +sources = [ + { + # DFTB+ source code + 'source_urls': ['https://github.com/dftbplus/dftbplus/archive'], + 'download_filename': '%(version)s.tar.gz', + 'filename': SOURCE_TAR_GZ, + }, + { + # Slater-Koster (slakos) data for testing + 'source_urls': ['https://github.com/dftbplus/testparams/archive'], + 'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz', + 'filename': 'slakos-data-%(version)s.tar.gz', + 'extract_cmd': local_external_extract % ('slakos', 'slakos'), + }, +] +checksums = [ + 'e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345', # DFTB+-23.1.tar.gz + '9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data-23.1.tar.gz +] + +builddependencies = [ + ('CMake', '3.24.3'), +] + +dependencies = [ +# ('Python', '3.8.6'), +# ('SciPy-bundle', '2020.11'), +# ('arpack-ng', '3.8.0'), + ('dftd3-lib', '0.9.2', '', ('GCC', '11.3.0')), + # ('ELSI', '2.9.1'), + ('tblite', '0.3.0'), + ('arpack-ng', '3.8.0'), +] + +# ELSI or Arpack +# Enable MPI parallelism and ELSI +#configopts = ' -DWITH_MPI=0 -DWITH_ELSI=1 ' +# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"' +configopts = ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"' +configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"' +# Link to tblite +configopts += ' -DWITH_TBLITE=1 ' +# Link to Arpack +configopts += ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1' + +installopts = 'INSTALLDIR="%(installdir)s"' + +sanity_check_paths = { + 'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']], + 'dirs': [] +} + +moduleclass = 'phys' diff --git a/d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb b/d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb new file mode 100644 index 00000000..ba2bcf1a --- /dev/null +++ b/d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb @@ -0,0 +1,42 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'MakeCp' + +name = 'dftd3-lib' +version = '0.10' + +homepage = 'https://github.com/dftbplus/dftd3-lib' +description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. +The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been +converted to free format and encapsulated into modules.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +github_account = 'dftbplus' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +#patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch'] +checksums = [ + 'db61bc6c7c699628e8c5bf2018ea38de03a53eac38014e06845829d765caf6bb', +# '717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74', +] + +parallel = 1 + +buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"' + +files_to_copy = [ + (['prg/dftd3', 'test/testapi'], 'bin'), + (['lib/libdftd3.a'], 'lib'), + (['lib/*.mod', 'prg/*.mod'], 'include'), + (['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'), +] + +sanity_check_paths = { + 'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem' diff --git a/d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb b/d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb new file mode 100644 index 00000000..14c0e195 --- /dev/null +++ b/d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb @@ -0,0 +1,42 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'MakeCp' + +name = 'dftd3-lib' +version = '0.9.2' + +homepage = 'https://github.com/dftbplus/dftd3-lib' +description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. +The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been +converted to free format and encapsulated into modules.""" + +toolchain = {'name': 'GCC', 'version': '11.3.0'} +toolchainopts = {'pic': True} + +github_account = 'dftbplus' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch'] +checksums = [ + '4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0', + '717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74', +] + +parallel = 1 + +buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"' + +files_to_copy = [ + (['prg/dftd3', 'test/testapi'], 'bin'), + (['lib/libdftd3.a'], 'lib'), + (['lib/*.mod', 'prg/*.mod'], 'include'), + (['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'), +] + +sanity_check_paths = { + 'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem' diff --git a/d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb b/d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb new file mode 100644 index 00000000..678d3ed5 --- /dev/null +++ b/d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb @@ -0,0 +1,42 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'MakeCp' + +name = 'dftd3-lib' +version = '0.9.2' + +homepage = 'https://github.com/dftbplus/dftd3-lib' +description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers. +The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been +converted to free format and encapsulated into modules.""" + +toolchain = {'name': 'GCC', 'version': '12.2.0'} +toolchainopts = {'pic': True} + +github_account = 'dftbplus' +source_urls = [GITHUB_SOURCE] +sources = ['%(version)s.tar.gz'] +patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch'] +checksums = [ + '4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0', + '717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74', +] + +parallel = 1 + +buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"' + +files_to_copy = [ + (['prg/dftd3', 'test/testapi'], 'bin'), + (['lib/libdftd3.a'], 'lib'), + (['lib/*.mod', 'prg/*.mod'], 'include'), + (['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'), +] + +sanity_check_paths = { + 'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'], + 'dirs': ['include', 'share'], +} + +moduleclass = 'chem' diff --git a/e/ELPA/ELPA-2022.05.001-intel-2022b.eb b/e/ELPA/ELPA-2022.05.001-intel-2022b.eb new file mode 100644 index 00000000..586a19b9 --- /dev/null +++ b/e/ELPA/ELPA-2022.05.001-intel-2022b.eb @@ -0,0 +1,41 @@ +# IT4Innovations +# LK 2023 + +name = 'ELPA' +version = '2022.05.001' + +homepage = 'https://elpa.mpcdf.mpg.de/' +description = """Eigenvalue SoLvers for Petaflop-Applications.""" + +toolchain = {'name': 'intel', 'version': '2022b'} +toolchainopts = {'openmp': True, 'usempi': True} + +source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/'] +sources = ['elpa-new_release_%(version)s.tar.gz'] +#patches = ['%(name)s-%(version)s_fix_hardcoded_perl_path.patch'] +checksums = [ + {'elpa-new_release_2022.05.001.tar.gz': '96ff14abe53cc3652ba290a0e309d238147fbbfe054d783efee9890f5f23802d'}, +# {'ELPA-2022.05.001_fix_hardcoded_perl_path.patch': +# '1666a133393b3947a80069ae170a51f4d574956f384c01b7018e4b551726a3a2'}, +] + +builddependencies = [ + ('Autotools', '20220317'), + # remove_xcompiler script requires 'python' command, +# ('Python', '3.10.8'), +# ('Perl', '5.36.0'), +] + +preconfigopts = './autogen.sh && ' +preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && ' +preconfigopts += 'autoreconf && ' +preconfigopts = "export FC='mpiifort' && " +preconfigopts += "export CC='mpicc' && " +preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && ' +preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && ' +preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && ' +preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && ' + +maxparallel = 1 + +moduleclass = 'math' diff --git a/e/ELSI/ELSI-2.9.1-intel-2022a.eb b/e/ELSI/ELSI-2.9.1-intel-2022a.eb new file mode 100644 index 00000000..a36e0e9b --- /dev/null +++ b/e/ELSI/ELSI-2.9.1-intel-2022a.eb @@ -0,0 +1,39 @@ +# IT4Innovations +# LK 2023 + +name = 'ELSI' +version = '2.9.1' + +homepage = 'https://wordpress.elsi-interchange.org/' +description = """ELSI provides and enhances scalable, open-source software library solutions for + electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields. + ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory. + The ELSI infrastructure should also be useful for other challenging eigenvalue problems. +""" + +toolchain = {'name': 'intel', 'version': '2022a'} +toolchainopts = {'usempi': True, 'pic': True} + +source_urls = ['https://wordpress.elsi-interchange.org/wp-content/uploads/2022/05/'] +sources = ['elsi_interface-v%(version)s.tar.gz'] +checksums = ['ad3dc163159a79f7a83f360265f2446920c151ecce9c294136e630fe424f1d29'] + +builddependencies = [ + ('flex', '2.6.4'), + ('Bison', '3.8.2'), + ('CMake', '3.24.3'), +] + +dependencies = [ + ('ELPA', '2022.05.001'), +# ('SLEPc', '3.13.3'), +] + +configopts = '-DENABLE_BSEPACK=ON -DCMAKE_C_COMPILER="$CC" -DCMAKE_CXX_COMPILER="$CXX" -DCMAKE_Fortran_COMPILER="$F90" ' + +# SLEPc and internal PEXSI can't coexist due to conflicting dependencies +build_internal_pexsi = False + +#runtest = True + +moduleclass = 'math' diff --git a/h/HDF5/HDF5-1.10.3-foss-2022b.eb b/h/HDF5/HDF5-1.10.3-foss-2022b.eb new file mode 100644 index 00000000..50fcf350 --- /dev/null +++ b/h/HDF5/HDF5-1.10.3-foss-2022b.eb @@ -0,0 +1,45 @@ +name = 'HDF5' +easyblock = 'CMakeMake' +version = '1.10.3' + +homepage = 'https://portal.hdfgroup.org/display/support' +description = """HDF5 is a data model, library, and file format for storing and +managing data. +It supports an unlimited variety of datatypes, and is designed for flexible and +efficient I/O and for high volume and complex data.""" + +source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src'] +sources = ['hdf5-%(version)s.tar.gz'] +checksums = [ + 'b600d7c914cfa80ae127cd1a1539981213fee9994ac22ebec9e3845e951d9b39', + 'ecd32e24eada9e4bd2ded272addc678bda8812d381aab0b5189bbfaa92c4b6d4' +] + +patches = [ + 'HDF5-1.10.3.patch' # Pthread patch +] + +toolchain = { + 'name': 'foss', + 'version': '2022b' +} + +toolchainopts = {'pic': True} + +dependencies = [ + ('zlib', '1.2.12'), + ('Szip', '2.1.1'), +] +builddependencies = [('CMake', '3.24.3')] + +configopts = ' -DBUILD_SHARED_LIBS:BOOL=ON' +configopts += ' -DHDF5_ALLOW_EXTERNAL_SUPPORT:BOOL=ON' +configopts += ' -DHDF5_BUILD_HL_LIB:BOOL=ON' +configopts += ' -DHDF5_ENABLE_THREADSAFE:BOOL=ON' +configopts += ' -DALLOW_UNSUPPORTED:BOOL=ON' +configopts += ' -DHDF5_BUILD_CPP_LIB:BOOL=ON' + +# Disable Parallel +configopts += ' -DHDF5_ENABLE_PARALLEL:BOOL=OFF' + +moduleclass = 'data' diff --git a/h/HDF5/HDF5-1.10.3.patch b/h/HDF5/HDF5-1.10.3.patch new file mode 100644 index 00000000..45ecfe0c --- /dev/null +++ b/h/HDF5/HDF5-1.10.3.patch @@ -0,0 +1,15 @@ +diff -Naur --exclude=CVS --exclude=.git hdf5-1.10.3_orig/src/CMakeLists.txt hdf5-1.10.3_patched/src/CMakeLists.txt +--- hdf5-1.10.3_orig/src/CMakeLists.txt 2018-08-10 00:36:31.000000000 +0300 ++++ hdf5-1.10.3_patched/src/CMakeLists.txt 2018-10-10 16:25:28.196773245 +0300 +@@ -954,9 +954,10 @@ + $<$:H5Z_DEBUG;H5T_DEBUG;H5ST_DEBUG;H5S_DEBUG;H5O_DEBUG;H5I_DEBUG;H5HL_DEBUG;H5F_DEBUG;H5D_DEBUG;H5B2_DEBUG;H5AC_DEBUG> + ) + TARGET_C_PROPERTIES (${HDF5_LIBSH_TARGET} SHARED) ++ get_property(_threads_libs TARGET Threads::Threads PROPERTY INTERFACE_LINK_LIBRARIES) + target_link_libraries (${HDF5_LIBSH_TARGET} + PRIVATE ${LINK_LIBS} ${LINK_COMP_LIBS} "$<$:${MPI_C_LIBRARIES}>" +- PUBLIC $<$>:${CMAKE_DL_LIBS}> $<$:Threads::Threads> ++ PUBLIC $<$>:${CMAKE_DL_LIBS}> $<$:${_threads_libs}> + ) + set_global_variable (HDF5_LIBRARIES_TO_EXPORT "${HDF5_LIBRARIES_TO_EXPORT};${HDF5_LIBSH_TARGET}") + H5_SET_LIB_OPTIONS (${HDF5_LIBSH_TARGET} ${HDF5_LIB_NAME} SHARED "LIB") diff --git a/m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb b/m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb new file mode 100644 index 00000000..4b3d5e02 --- /dev/null +++ b/m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb @@ -0,0 +1,66 @@ +name = "MEDCoupling" +easyblock = "CMakeMake" +version = "9.10.0" + +homepage = 'https://www.salome-platform.org' +description = """The MEDCoupling tool gathers several powerful functionalities +around the input and output data of simulation codes (meshes and fields +mainly).""" + +source_urls = ['https://files.salome-platform.org/Salome/other'] + +sources = [{ + "filename": SOURCE_TAR_GZ, + "git_config": { + "url": "http://git.salome-platform.org/gitpub/tools", + "repo_name": "medcoupling", + "tag": "V9_10_0", + "recursive": True + } +}] +checksums = ['160956524ab211ea67108357ba7aa2eda8b2c3cc6b08b44ea6c8daad3674543a'] + +toolchain = { + 'name': 'foss', + 'version': '2022b' +} + +toolchainopts = {'pic': True} + +modextrapaths = { + 'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages' +} + +dependencies = [ + ('HDF5', '1.10.3'), + ('Python', '3.10.8'), + ('medfile', '4.1.1'), + ('SWIG', '4.1.1'), + ('SALOME_CONFIGURATION', '9.10.0', '', SYSTEM) +] +builddependencies = [('CMake', '3.24.3')] + +preconfigopts = "CONFIGURATION_ROOT_DIR=${EBROOTSALOME_CONFIGURATION}" + +configopts = " -DMEDCOUPLING_ENABLE_PYTHON=ON" + +# Disable MPI features +configopts += " -DMEDCOUPLING_ENABLE_PARTITIONER=OFF" +configopts += " -DMEDCOUPLING_ENABLE_RENUMBER=OFF" +configopts += " -DMEDCOUPLING_PARTITIONER_METIS=OFF" +configopts += " -DMEDCOUPLING_PARTITIONER_PARMETIS=OFF" +configopts += " -DMEDCOUPLING_PARTITIONER_SCOTCH=OFF" +configopts += " -DMEDCOUPLING_PARTITIONER_PTSCOTCH=OFF" + +# Enable Reading/Writing from/to MED files. +configopts += " -DMEDCOUPLING_MICROMED=OFF" + +# Use 64 bit integer IDs. +configopts += " -DMEDCOUPLING_USE_64BIT_IDS=ON" + +# Disable tests and disable documentation +configopts += " -DMEDCOUPLING_BUILD_TESTS=OFF" +configopts += " -DMEDCOUPLING_BUILD_DOC=OFF" +configopts += " -DMEDCOUPLING_WITH_FILE_EXAMPLES=OFF" + +moduleclass = 'data' diff --git a/m/medfile/medfile-4.1.1-foss-2021b.eb b/m/medfile/medfile-4.1.1-foss-2021b.eb new file mode 100644 index 00000000..dec175db --- /dev/null +++ b/m/medfile/medfile-4.1.1-foss-2021b.eb @@ -0,0 +1,42 @@ +# IT4Innovations +# LK 2023 + +name = "medfile" +easyblock = "ConfigureMake" +version = "4.1.1" + +homepage = 'https://www.salome-platform.org' +description = """The MED file format is a specialization of the HDF5 +standard.""" + +source_urls = ['https://files.salome-platform.org/Salome/other'] +sources = ['med-%(version)s.tar.gz'] +checksums = [ + ('sha256', 'dc2b5d54ebf0666e3ff2e974041d2ab0da906061323537023ab165d573389dd0') +] + +toolchain = { + 'name': 'foss', + 'version': '2021b' +} + +#toolchainopts = {'pic': True} + +dependencies = [ + ('HDF5', '1.12.1'), + ('Python', '3.9.6') +] +builddependencies = [('CMake', '3.22.1')] + +preconfigopts = 'FFLAGS="-g -O2 -ffixed-line-length-none -fdefault-integer-8"' +preconfigopts += ' FCFLAGS=-fdefault-integer-8' + +configopts = ' CFLAGS=-m64 CXXFLAGS=-m64' +configopts += ' --enable-python=yes' +configopts += ' --enable-mesgerr' +configopts += " --with-hdf5=${EBROOTHDF5}" + +# No parallel +configopts += ' --with-swig=no' + +moduleclass = 'data' diff --git a/m/medfile/medfile-4.1.1-foss-2022b.eb b/m/medfile/medfile-4.1.1-foss-2022b.eb new file mode 100644 index 00000000..2376cb0e --- /dev/null +++ b/m/medfile/medfile-4.1.1-foss-2022b.eb @@ -0,0 +1,39 @@ +name = "medfile" +easyblock = "ConfigureMake" +version = "4.1.1" + +homepage = 'https://www.salome-platform.org' +description = """The MED file format is a specialization of the HDF5 +standard.""" + +source_urls = ['https://files.salome-platform.org/Salome/other'] +sources = ['med-%(version)s.tar.gz'] +checksums = [ + ('sha256', 'dc2b5d54ebf0666e3ff2e974041d2ab0da906061323537023ab165d573389dd0') +] + +toolchain = { + 'name': 'foss', + 'version': '2022b' +} + +toolchainopts = {'pic': True} + +dependencies = [ + ('HDF5', '1.10.3'), + ('Python', '3.10.8') +] +builddependencies = [('CMake', '3.24.3')] + +preconfigopts = 'FFLAGS="-g -O2 -ffixed-line-length-none -fdefault-integer-8"' +preconfigopts += ' FCFLAGS=-fdefault-integer-8' + +configopts = ' CFLAGS=-m64 CXXFLAGS=-m64' +configopts += ' --enable-python=yes' +configopts += ' --enable-mesgerr' +configopts += " --with-hdf5=${EBROOTHDF5}" + +# No parallel +configopts += ' --with-swig=no' + +moduleclass = 'data' diff --git a/o/ORCA/ORCA-5.0.3-foss-2022a.eb b/o/ORCA/ORCA-5.0.3-foss-2022a.eb new file mode 100644 index 00000000..ff509699 --- /dev/null +++ b/o/ORCA/ORCA-5.0.3-foss-2022a.eb @@ -0,0 +1,35 @@ +# IT4Innovations +# LK 2023 + +easyblock = "PackedBinary" + +name = "ORCA" +version = '5.0.3' + +homepage = 'http://cec.mpg.de/forum/' +docurls = 'https://www.orcasoftware.de/tutorials_orca/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = {'name': 'foss', 'version': '2022a' } + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz'] +checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59'] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/ORCA/ORCA-5.0.3-foss-2022b.eb b/o/ORCA/ORCA-5.0.3-foss-2022b.eb new file mode 100644 index 00000000..2279861c --- /dev/null +++ b/o/ORCA/ORCA-5.0.3-foss-2022b.eb @@ -0,0 +1,35 @@ +# IT4Innovations +# LK 2023 + +easyblock = "PackedBinary" + +name = "ORCA" +version = '5.0.3' + +homepage = 'http://cec.mpg.de/forum/' +docurls = 'https://www.orcasoftware.de/tutorials_orca/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = {'name': 'foss', 'version': '2022b' } + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz'] +checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59'] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb b/o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb new file mode 100644 index 00000000..bb99617a --- /dev/null +++ b/o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb @@ -0,0 +1,41 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'Tarball' + +name = 'OVITO' +version = '3.9.2' +versionsuffix = '-pro' + +homepage = 'https://www.ovito.org/' +description = """OVITO is a scientific visualization and analysis software for atomistic and particle simulation data.""" + +toolchain = {'name': 'GCCcore', 'version': '12.2.0'} + +source_urls = ['https://www.ovito.org/download/master/'] +sources = ['ovito-pro-%(version)s-x86_64.tar.xz'] +checksums = ['ff09f2e19288dd58c3affcf7f35090446275dc65493364da0f8c5478d8306c40'] + +dependencies = [ + ('Qt5', '5.15.7'), +] + +import os +if os.environ.get("CLUSTERNAME") in ["BARBORA"]: + postinstallcmds = [ + 'rm %(installdir)s/lib/ovito/libcrypto.so.1.1', + 'ln -s /lib64/libcrypto.so.1.1 %(installdir)s/lib/ovito/', +] + +sanity_check_paths = { + 'files': ['bin/ovito', 'bin/ovitos', 'bin/qt.conf'], + 'dirs': ['bin', 'include', 'lib', 'share'], +} + +#sanity_check_commands = ['ovito --nogui --noviewports --help'] + +modextravars = { + 'OVITO_LICENSING_VERBOSE': '1', +} + +moduleclass = 'vis' diff --git a/o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb b/o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb new file mode 100644 index 00000000..523a5b96 --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb @@ -0,0 +1,90 @@ +# IT4Innovations +# LK 2023 + +name = 'OpenMPI' +version = '4.1.0' + +homepage = 'https://www.open-mpi.org/' +description = """The Open MPI Project is an open source MPI-3 implementation.""" + +toolchain = {'name': 'GCC', 'version': '10.2.0'} + +source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads'] +sources = [SOURCELOWER_TAR_GZ] +patches = [ + 'OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch', + 'OpenMPI-4.0.1_remove-pmix-check-in-pmi-switch.patch', + 'OpenMPI-4.x_fix_pmix_discovery.patch', + 'OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch', +] +checksums = [ + '228467c3dd15339d9b26cf26a291af3ee7c770699c5e8a1b3ad786f9ae78140a', # openmpi-4.1.0.tar.gz + # OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch + 'a189d834506f3d7c31eda6aa184598a3631ea24a94bc551d5ed1f053772ca49e', + # OpenMPI-4.0.1_remove-pmix-check-in-pmi-switch.patch + 'a5737061eb9006e862f30019776adf092d800f681272be7f1575e74b4bfa20fb', + '547641fff884c917237d158b0b13bdf387977cf0dddfd7e49e78d5f759a6a31b', # OpenMPI-4.x_fix_pmix_discovery.patch + # OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch + 'a94a74b174ce783328abfd3656ff5196b89ef4c819fe4c8b8a0f1277123e76ea', +] + +builddependencies = [ + ('pkg-config', '0.29.2'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('hwloc', '2.2.0'), + ('libevent', '2.1.12'), + ('UCX', '1.9.0'), + ('libfabric', '1.11.0'), + ('PMIx', '3.1.5'), +] + +# IT4I-specific settings + +configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs ' +configopts += '--enable-mpirun-prefix-by-default ' +configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support +configopts += '--with-slurm ' # Enable slurm +configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings +configopts += '--with-ucx=$EBROOTUCX ' + +osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +postinstallcmds = [ + 'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf', + 'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf', +] + +local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"] +sanity_check_paths = { + 'files': [ + "bin/%s" % + binfile for binfile in [ + "ompi_info", "opal_wrapper", "orterun"]] + [ + "lib/lib%s.%s" % + (libfile, SHLIB_EXT) for libfile in local_libs] + [ + "include/%s.h" % + x for x in [ + "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], } + +import os +if os.environ.get("CLUSTERNAME") in ["BARBORA"]: + modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0', + 'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24', + 'OMPI_MCA_orte_base_help_aggregate': '0', + 'SLURM_MPI_TYPE': 'pmix_v4', + } +elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0', + 'OMPI_MCA_orte_base_help_aggregate': '0', + 'SLURM_MPI_TYPE': 'pmix_v4', + } +else: + modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0', + 'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8', + 'SLURM_MPI_TYPE': 'pmix_v4', + } + +moduleclass = 'mpi' diff --git a/p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb b/p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb new file mode 100644 index 00000000..219f1f68 --- /dev/null +++ b/p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb @@ -0,0 +1,62 @@ +# IT4Innovations +# LK 2023 + +name = 'Python' +version = '3.11.3' +versionsuffix = '-test' + +homepage = 'https://python.org/' +description = """Python is a programming language that lets you work more quickly and integrate your systems + more effectively.""" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['1a79f3df32265d9e6625f1a0b31c28eb1594df911403d11f3320ee1da1b3e048'] + +builddependencies = [ + ('UnZip', '6.0'), + ('pkgconf', '1.9.5'), +] + +dependencies = [ + ('binutils', '2.40'), + ('bzip2', '1.0.8'), # required for bz2 package in Python stdlib + ('zlib', '1.2.13'), + ('libreadline', '8.2'), + ('ncurses', '6.4'), + ('SQLite', '3.42.0'), + ('XZ', '5.4.2'), + ('libffi', '3.4.4'), + ('OpenSSL', '1.1', '', SYSTEM), +] + +install_pip = True + +exts_default_options = { + 'download_dep_fail': True, + 'sanity_pip_check': True, + 'source_urls': [PYPI_SOURCE], + 'use_pip': True, +} + +# order is important! +# package versions updated 2023-05-17 +exts_list = [ + ('flit_core', '3.9.0', { + 'checksums': ['72ad266176c4a3fcfab5f2930d76896059851240570ce9a98733b658cb786eba'], + }), + ('wheel', '0.40.0', { + 'checksums': ['cd1196f3faee2b31968d626e1731c94f99cbdb67cf5a46e4f5656cbee7738873'], + }), + ('setuptools', '67.7.2', { + 'checksums': ['f104fa03692a2602fa0fec6c6a9e63b6c8a968de13e17c026957dd1f53d80990'], + }), + ('pip', '23.1.2', { + 'checksums': ['0e7c86f486935893c708287b30bd050a36ac827ec7fe5e43fe7cb198dd835fba'], + }), +] + +moduleclass = 'lang' diff --git a/p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb b/p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb new file mode 100644 index 00000000..4ea2f38e --- /dev/null +++ b/p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb @@ -0,0 +1,433 @@ +# IT4Innovations +# LK 2023 + +name = 'Python' +version = '3.8.6' +versionsuffix = '-alpha' + +homepage = 'https://python.org/' +description = """Python is a programming language that lets you work more quickly and integrate your systems + more effectively.""" + +toolchain = {'name': 'GCCcore', 'version': '10.2.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21'] + +builddependencies = [ + ('UnZip', '6.0'), + ('git', '2.28.0', '-nodocs'), # required for pbr +] + +dependencies = [ + ('binutils', '2.35'), + ('bzip2', '1.0.8'), # required for bz2 package in Python stdlib + ('zlib', '1.2.11'), + ('libreadline', '8.0'), + ('ncurses', '6.2'), + ('SQLite', '3.33.0'), + ('XZ', '5.2.5'), + ('GMP', '6.2.0'), # required for pycrypto + ('libffi', '3.3'), + # OS dependency should be preferred if the os version is more recent then this version, + # it's nice to have an up to date openssl for security reasons + # Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6) + # ('OpenSSL', '1.1.1h'), +] + +osdependencies = [OS_PKG_OPENSSL_DEV] + +install_pip = True + +exts_default_options = { + 'download_dep_fail': True, + 'sanity_pip_check': True, + 'source_urls': [PYPI_SOURCE], + 'use_pip': True, +} + + +# order is important! +# package versions updated 13 October 2020 +exts_list = [ + ('setuptools', '50.3.0', { + 'source_tmpl': '%(name)s-%(version)s.zip', + 'checksums': ['39060a59d91cf5cf403fa3bacbb52df4205a8c3585e0b9ba4b30e0e19d4c4b18'], + }), + ('wheel', '0.35.1', { + 'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'], + }), + ('pip', '20.2.3', { + 'checksums': ['30c70b6179711a7c4cf76da89e8a0f5282279dfb0278bec7b94134be92543b6d'], + }), + ('nose', '1.3.7', { + 'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'], + }), + ('blist', '1.3.6', { + 'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'], + }), + ('paycheck', '1.0.2', { + 'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'], + }), + ('pbr', '5.5.0', { + 'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'], + }), + ('Cython', '0.29.21', { + 'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'], + }), + ('six', '1.15.0', { + 'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'], + }), + ('toml', '0.10.1', { + 'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'], + }), + ('setuptools_scm', '4.1.2', { + 'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'], + }), + ('python-dateutil', '2.8.1', { + 'modulename': 'dateutil', + 'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'], + }), + ('decorator', '4.4.2', { + 'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'], + }), + ('liac-arff', '2.5.0', { + 'modulename': 'arff', + 'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'], + }), + ('pycrypto', '2.6.1', { + 'modulename': 'Crypto', + 'patches': ['pycrypto-2.6.1_remove-usr-include.patch'], + 'checksums': [ + 'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz + # pycrypto-2.6.1_remove-usr-include.patch + '06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e', + ], + }), + ('ecdsa', '0.16.0', { + 'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'], + }), + ('ipaddress', '1.0.23', { + 'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'], + }), + ('asn1crypto', '1.4.0', { + 'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'], + }), + ('idna', '2.10', { + 'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'], + }), + ('pycparser', '2.20', { + 'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'], + }), + ('cffi', '1.14.3', { + 'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'], + }), + ('cryptography', '3.1.1', { + 'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'], + }), + ('pyasn1', '0.4.8', { + 'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'], + }), + ('PyNaCl', '1.4.0', { + 'modulename': 'nacl', + 'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'], + }), + ('bcrypt', '3.2.0', { + 'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'], + }), + ('paramiko', '2.7.2', { + 'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'], + }), + ('pyparsing', '2.4.7', { + 'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'], + }), + ('netifaces', '0.10.9', { + 'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'], + }), + ('netaddr', '0.8.0', { + 'checksums': ['d6cc57c7a07b1d9d2e917aa8b36ae8ce61c35ba3fcd1b83ca31c5a0ee2b5a243'], + }), + ('mock', '4.0.2', { + 'checksums': ['dd33eb70232b6118298d516bbcecd26704689c386594f0f3c4f13867b2c56f72'], + }), + ('pytz', '2020.1', { + 'checksums': ['c35965d010ce31b23eeb663ed3cc8c906275d6be1a34393a1d73a41febf4a048'], + }), + ('bitstring', '3.1.7', { + 'checksums': ['fdf3eb72b229d2864fb507f8f42b1b2c57af7ce5fec035972f9566de440a864a'], + }), + ('appdirs', '1.4.4', { + 'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'], + }), + ('distlib', '0.3.1', { + 'source_tmpl': 'distlib-%(version)s.zip', + 'checksums': ['edf6116872c863e1aa9d5bb7cb5e05a022c519a4594dc703843343a9ddd9bff1'], + }), + ('filelock', '3.0.12', { + 'checksums': ['18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59'], + }), + ('importlib_metadata', '2.0.0', { + 'checksums': ['77a540690e24b0305878c37ffd421785a6f7e53c8b5720d211b211de8d0e95da'], + }), + ('virtualenv', '20.0.34', { + 'checksums': ['4bf0e2bf99d33b123a895a5a244f0d7adb2a92171c6bbb31c3e2db235624abf1'], + }), + ('docopt', '0.6.2', { + 'checksums': ['49b3a825280bd66b3aa83585ef59c4a8c82f2c8a522dbe754a8bc8d08c85c491'], + }), + ('joblib', '0.17.0', { + 'checksums': ['9e284edd6be6b71883a63c9b7f124738a3c16195513ad940eae7e3438de885d5'], + }), + ('chardet', '3.0.4', { + 'checksums': ['84ab92ed1c4d4f16916e05906b6b75a6c0fb5db821cc65e70cbd64a3e2a5eaae'], + }), + ('certifi', '2020.6.20', { + 'checksums': ['5930595817496dd21bb8dc35dad090f1c2cd0adfaf21204bf6732ca5d8ee34d3'], + }), + ('urllib3', '1.25.10', { + 'checksums': ['91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a'], + }), + ('requests', '2.24.0', { + 'checksums': ['b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b'], + }), + ('xlrd', '1.2.0', { + 'checksums': ['546eb36cee8db40c3eaa46c351e67ffee6eeb5fa2650b71bc4c758a29a1b29b2'], + }), + ('py_expression_eval', '0.3.10', { + 'checksums': ['43038326b686df697f9533895184c15d18769e215abbd8bcecaea607483f35b3'], + }), + ('tabulate', '0.8.7', { + 'checksums': ['db2723a20d04bcda8522165c73eea7c300eda74e0ce852d9022e0159d7895007'], + }), + ('ujson', '4.0.1', { + 'checksums': ['26cf6241b36ff5ce4539ae687b6b02673109c5e3efc96148806a7873eaa229d3'], + }), + ('atomicwrites', '1.4.0', { + 'checksums': ['ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a'], + }), + ('py', '1.9.0', { + 'checksums': ['9ca6883ce56b4e8da7e79ac18787889fa5206c79dcc67fb065376cd2fe03f342'], + }), + ('scandir', '1.10.0', { + 'checksums': ['4d4631f6062e658e9007ab3149a9b914f3548cb38bfb021c64f39a025ce578ae'], + }), + ('pathlib2', '2.3.5', { + 'checksums': ['6cd9a47b597b37cc57de1c05e56fb1a1c9cc9fab04fe78c29acd090418529868'], + }), + ('zipp', '3.3.0', { + 'checksums': ['64ad89efee774d1897a58607895d80789c59778ea02185dd846ac38394a8642b'], + }), + ('pluggy', '0.13.1', { + 'checksums': ['15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0'], + }), + ('more-itertools', '8.5.0', { + 'checksums': ['6f83822ae94818eae2612063a5101a7311e68ae8002005b5e05f03fd74a86a20'], + }), + ('attrs', '20.2.0', { + 'modulename': 'attr', + 'checksums': ['26b54ddbbb9ee1d34d5d3668dd37d6cf74990ab23c828c2888dccdceee395594'], + }), + ('wcwidth', '0.2.5', { + 'checksums': ['c4d647b99872929fdb7bdcaa4fbe7f01413ed3d98077df798530e5b04f116c83'], + }), + ('iniconfig', '1.0.1', { + 'checksums': ['e5f92f89355a67de0595932a6c6c02ab4afddc6fcdc0bfc5becd0d60884d3f69'], + }), + ('pytest', '6.1.1', { + 'checksums': ['8f593023c1a0f916110285b6efd7f99db07d59546e3d8c36fc60e2ab05d3be92'], + }), + ('MarkupSafe', '1.1.1', { + 'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'], + }), + ('Jinja2', '2.11.2', { + 'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'], + }), + ('packaging', '20.4', { + 'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'], + }), + ('sphinxcontrib-websupport', '1.2.4', { + 'modulename': 'sphinxcontrib.websupport', + 'checksums': ['4edf0223a0685a7c485ae5a156b6f529ba1ee481a1417817935b20bde1956232'], + }), + ('Pygments', '2.7.1', { + 'checksums': ['926c3f319eda178d1bd90851e4317e6d8cdb5e292a3386aac9bd75eca29cf9c7'], + }), + ('imagesize', '1.2.0', { + 'checksums': ['b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1'], + }), + ('docutils', '0.16', { + 'checksums': ['c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc'], + }), + ('snowballstemmer', '2.0.0', { + 'checksums': ['df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52'], + }), + ('Babel', '2.8.0', { + 'checksums': ['1aac2ae2d0d8ea368fa90906567f5c08463d98ade155c0c4bfedd6a0f7160e38'], + }), + ('alabaster', '0.7.12', { + 'checksums': ['a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02'], + }), + ('sphinxcontrib-applehelp', '1.0.2', { + 'modulename': 'sphinxcontrib.applehelp', + 'checksums': ['a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58'], + }), + ('sphinxcontrib-devhelp', '1.0.2', { + 'modulename': 'sphinxcontrib.devhelp', + 'checksums': ['ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4'], + }), + ('sphinxcontrib-htmlhelp', '1.0.3', { + 'modulename': 'sphinxcontrib.htmlhelp', + 'checksums': ['e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b'], + }), + ('sphinxcontrib-jsmath', '1.0.1', { + 'modulename': 'sphinxcontrib.jsmath', + 'checksums': ['a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8'], + }), + ('sphinxcontrib-qthelp', '1.0.3', { + 'modulename': 'sphinxcontrib.qthelp', + 'checksums': ['4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72'], + }), + ('sphinxcontrib-serializinghtml', '1.1.4', { + 'modulename': 'sphinxcontrib.serializinghtml', + 'checksums': ['eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc'], + }), + ('Sphinx', '3.2.1', { + 'checksums': ['321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8'], + }), + ('sphinx-bootstrap-theme', '0.7.1', { + 'checksums': ['571e43ccb76d4c6c06576aa24a826b6ebc7adac45a5b54985200128806279d08'], + }), + ('colorama', '0.4.3', { + 'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'], + }), + ('click', '7.1.2', { + 'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'], + }), + ('psutil', '5.7.2', { + 'checksums': ['90990af1c3c67195c44c9a889184f84f5b2320dce3ee3acbd054e3ba0b4a7beb'], + }), + ('future', '0.18.2', { + 'checksums': ['b1bead90b70cf6ec3f0710ae53a525360fa360d306a86583adc6bf83a4db537d'], + }), + ('sortedcontainers', '2.2.2', { + 'checksums': ['4e73a757831fc3ca4de2859c422564239a31d8213d09a2a666e375807034d2ba'], + }), + ('intervaltree', '3.1.0', { + 'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'], + }), + ('pytoml', '0.1.21', { + 'checksums': ['8eecf7c8d0adcff3b375b09fe403407aa9b645c499e5ab8cac670ac4a35f61e7'], + }), + ('flit-core', '3.0.0', { + 'source_tmpl': 'flit_core-%(version)s.tar.gz', + 'checksums': ['a465052057e2d6d957e6850e9915245adedfc4fd0dd5737d0791bf3132417c2d'], + }), + ('flit', '3.0.0', { + 'checksums': ['b4fe0f84a1ffbf125d003e253ec98c0b6e3e31290b31fba3ad22d28588c20893'], + }), + ('regex', '2020.10.11', { + 'checksums': ['463e770c48da76a8da82b8d4a48a541f314e0df91cbb6d873a341dbe578efafd'], + }), + ('intreehooks', '1.0', { + 'checksums': ['87e600d3b16b97ed219c078681260639e77ef5a17c0e0dbdd5a302f99b4e34e1'], + }), + ('pylev', '1.3.0', { + 'checksums': ['063910098161199b81e453025653ec53556c1be7165a9b7c50be2f4d57eae1c3'], + }), + ('pastel', '0.2.1', { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['4349225fcdf6c2bb34d483e523475de5bb04a5c10ef711263452cb37d7dd4364'], + }), + ('clikit', '0.6.2', { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['71268e074e68082306e23d7369a7b99f824a0ef926e55ba2665e911f7208489e'], + }), + ('SecretStorage', '3.1.2', { + 'checksums': ['15da8a989b65498e29be338b3b279965f1b8f09b9668bd8010da183024c8bff6'], + }), + ('keyring', '21.4.0', { + 'modulename': False, # Doesn't work properly if HOME directory contains keys + 'checksums': ['9aeadd006a852b78f4b4ef7c7556c2774d2432bbef8ee538a3e9089ac8b11466'], + }), + ('keyrings.alt', '4.0.0', { + 'modulename': False, # Doesn't work properly if HOME directory contains keys + 'checksums': ['f70ef01a8f2b968b83643db370a1e85bc0e4bc8b358f9661504279afb019d21d'], + }), + ('tomlkit', '0.7.0', { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['6babbd33b17d5c9691896b0e68159215a9387ebfa938aa3ac42f4a4beeb2b831'], + }), + ('shellingham', '1.3.2', { + 'checksums': ['576c1982bea0ba82fb46c36feb951319d7f42214a82634233f58b40d858a751e'], + }), + ('requests-toolbelt', '0.9.1', { + 'checksums': ['968089d4584ad4ad7c171454f0a5c6dac23971e9472521ea3b6d49d610aa6fc0'], + }), + ('pyrsistent', '0.17.3', { + 'checksums': ['2e636185d9eb976a18a8a8e96efce62f2905fea90041958d8cc2a189756ebf3e'], + }), + ('pkginfo', '1.5.0.1', { + 'checksums': ['7424f2c8511c186cd5424bbf31045b77435b37a8d604990b79d4e70d741148bb'], + }), + ('pexpect', '4.8.0', { + 'checksums': ['fc65a43959d153d0114afe13997d439c22823a27cefceb5ff35c2178c6784c0c'], + }), + ('jsonschema', '3.2.0', { + 'checksums': ['c8a85b28d377cc7737e46e2d9f2b4f44ee3c0e1deac6bf46ddefc7187d30797a'], + }), + ('simplejson', '3.17.2', { + 'checksums': ['75ecc79f26d99222a084fbdd1ce5aad3ac3a8bd535cd9059528452da38b68841'], + }), + ('webencodings', '0.5.1', { + 'checksums': ['b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923'], + }), + ('html5lib', '1.1', { + 'checksums': ['b2e5b40261e20f354d198eae92afc10d750afb487ed5e50f9c4eaf07c184146f'], + }), + ('cleo', '0.8.1', { + 'source_tmpl': SOURCE_WHL, + 'checksums': ['141cda6dc94a92343be626bb87a0b6c86ae291dfc732a57bf04310d4b4201753'], + }), + ('cachy', '0.3.0', { + 'checksums': ['186581f4ceb42a0bbe040c407da73c14092379b1e4c0e327fdb72ae4a9b269b1'], + }), + ('msgpack', '1.0.0', { + 'checksums': ['9534d5cc480d4aff720233411a1f765be90885750b07df772380b34c10ecb5c0'], + }), + ('CacheControl', '0.12.6', { + 'checksums': ['be9aa45477a134aee56c8fac518627e1154df063e85f67d4f83ce0ccc23688e8'], + }), + ('ptyprocess', '0.6.0', { + 'checksums': ['923f299cc5ad920c68f2bc0bc98b75b9f838b93b599941a6b63ddbc2476394c0'], + }), + ('lockfile', '0.12.2', { + 'checksums': ['6aed02de03cba24efabcd600b30540140634fc06cfa603822d508d5361e9f799'], + }), + ('poetry-core', '1.0.0', { + 'modulename': 'poetry.core', + 'checksums': ['6a664ff389b9f45382536f8fa1611a0cb4d2de7c5a5c885db1f0c600cd11fbd5'], + }), + ('poetry', '1.1.3', { + 'checksums': ['49eae89e2c44b0323214d0bbcefc21ebe3a19baa44db98eefabd4db9e82c7253'], + }), + ('crashtest', '0.3.1', { + 'checksums': ['42ca7b6ce88b6c7433e2ce47ea884e91ec93104a4b754998be498a8e6c3d37dd'], + }), + ('jeepney', '0.4.3', { + 'checksums': ['3479b861cc2b6407de5188695fa1a8d57e5072d7059322469b62628869b8e36e'], + }), + ('fsspec', '0.8.4', { + 'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'], + }), + ('threadpoolctl', '2.1.0', { + 'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'], + }), + ('simplegeneric', '0.8.1', { + 'source_tmpl': 'simplegeneric-%(version)s.zip', + 'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'], + }), +] + +moduleclass = 'lang' diff --git a/p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb b/p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb new file mode 100644 index 00000000..010166b3 --- /dev/null +++ b/p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb @@ -0,0 +1,437 @@ +# IT4Innovations 2021 +# LK + +name = 'Python' +version = '3.8.6' +versionsuffix = '-alpha' + +homepage = 'https://python.org/' +description = """Python is a programming language that lets you work more quickly and integrate your systems + more effectively.""" + +toolchain = {'name': 'GCCcore', 'version': '9.3.0'} +toolchainopts = {'pic': True} + +source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/'] +sources = [SOURCE_TGZ] +checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21'] + +builddependencies = [ + ('UnZip', '6.0'), +] + +dependencies = [ + ('binutils', '2.34'), + ('bzip2', '1.0.8'), # required for bz2 package in Python stdlib + ('zlib', '1.2.11'), + ('libreadline', '8.0'), + ('ncurses', '6.2'), + ('SQLite', '3.33.0'), + ('XZ', '5.2.5'), + ('GMP', '6.2.0'), # required for pycrypto + ('libffi', '3.3'), # required for cryptography + # OS dependency should be preferred if the os version is more recent then this version, + # it's nice to have an up to date openssl for security reasons + # Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6) + # ('OpenSSL', '1.1.1h'), +] + +osdependencies = [OS_PKG_OPENSSL_DEV] + +# symlink 'pip' command to 'pip3' that is included with Python installation +# required so we can update pip to version included in extensions, using pip +installopts = " && ln -s %(installdir)s/bin/pip3 %(installdir)s/bin/pip" + +exts_default_options = { + 'download_dep_fail': True, + 'sanity_pip_check': True, + 'source_urls': [PYPI_SOURCE], + 'use_pip': True, +} + +# order is important! +# package versions updated 13 October 2020 +exts_list = [ + ('pip', '23.2.1', { + 'use_pip': False, + 'checksums': ['fb0bd5435b3200c602b5bf61d2d43c2f13c02e29c1707567ae7fbc514eb9faf2'], + }), + ('setuptools', '68.1.2', { + 'source_tmpl': '%(name)s-%(version)s.tar.gz', + 'checksums': ['3d4dfa6d95f1b101d695a6160a7626e15583af71a5f52176efa5d39a054d475d'], + }), + ('wheel', '0.35.1', { + 'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'], + }), + ('nose', '1.3.7', { + 'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'], + }), + ('blist', '1.3.6', { + 'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'], + }), + ('paycheck', '1.0.2', { + 'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'], + }), + ('pbr', '5.5.0', { + 'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'], + }), + ('Cython', '0.29.21', { + 'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'], + }), + ('six', '1.15.0', { + 'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'], + }), + ('toml', '0.10.1', { + 'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'], + }), + ('setuptools_scm', '4.1.2', { + 'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'], + }), + ('python-dateutil', '2.8.1', { + 'modulename': 'dateutil', + 'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'], + }), + ('decorator', '4.4.2', { + 'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'], + }), + ('liac-arff', '2.5.0', { + 'modulename': 'arff', + 'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'], + }), + ('pycrypto', '2.6.1', { + 'modulename': 'Crypto', + 'patches': ['pycrypto-2.6.1_remove-usr-include.patch'], + 'checksums': [ + 'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz + # pycrypto-2.6.1_remove-usr-include.patch + '06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e', + ], + }), + ('ecdsa', '0.16.0', { + 'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'], + }), + ('ipaddress', '1.0.23', { + 'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'], + }), + ('asn1crypto', '1.4.0', { + 'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'], + }), + ('idna', '2.10', { + 'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'], + }), + ('pycparser', '2.20', { + 'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'], + }), + ('cffi', '1.14.3', { + 'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'], + }), + ('cryptography', '3.1.1', { + 'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'], + }), + ('pyasn1', '0.4.8', { + 'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'], + }), + ('PyNaCl', '1.4.0', { + 'modulename': 'nacl', + 'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'], + }), + ('bcrypt', '3.2.0', { + 'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'], + }), + ('paramiko', '2.7.2', { + 'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'], + }), + ('pyparsing', '2.4.7', { + 'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'], + }), + ('netifaces', '0.10.9', { + 'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'], + }), + ('netaddr', '0.8.0', { + 'checksums': ['d6cc57c7a07b1d9d2e917aa8b36ae8ce61c35ba3fcd1b83ca31c5a0ee2b5a243'], + }), + ('mock', '4.0.2', { + 'checksums': ['dd33eb70232b6118298d516bbcecd26704689c386594f0f3c4f13867b2c56f72'], + }), + ('pytz', '2020.1', { + 'checksums': ['c35965d010ce31b23eeb663ed3cc8c906275d6be1a34393a1d73a41febf4a048'], + }), + ('bitstring', '3.1.7', { + 'checksums': ['fdf3eb72b229d2864fb507f8f42b1b2c57af7ce5fec035972f9566de440a864a'], + }), + ('appdirs', '1.4.4', { + 'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'], + }), + ('distlib', '0.3.1', { + 'source_tmpl': 'distlib-%(version)s.zip', + 'checksums': ['edf6116872c863e1aa9d5bb7cb5e05a022c519a4594dc703843343a9ddd9bff1'], + }), + ('filelock', '3.0.12', { + 'checksums': ['18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59'], + }), + ('importlib_metadata', '2.0.0', { + 'checksums': ['77a540690e24b0305878c37ffd421785a6f7e53c8b5720d211b211de8d0e95da'], + }), + ('virtualenv', '20.0.34', { + 'checksums': ['4bf0e2bf99d33b123a895a5a244f0d7adb2a92171c6bbb31c3e2db235624abf1'], + }), + ('docopt', '0.6.2', { + 'checksums': ['49b3a825280bd66b3aa83585ef59c4a8c82f2c8a522dbe754a8bc8d08c85c491'], + }), + ('joblib', '0.17.0', { + 'checksums': ['9e284edd6be6b71883a63c9b7f124738a3c16195513ad940eae7e3438de885d5'], + }), + ('chardet', '3.0.4', { + 'checksums': ['84ab92ed1c4d4f16916e05906b6b75a6c0fb5db821cc65e70cbd64a3e2a5eaae'], + }), + ('certifi', '2020.6.20', { + 'checksums': ['5930595817496dd21bb8dc35dad090f1c2cd0adfaf21204bf6732ca5d8ee34d3'], + }), + ('urllib3', '1.25.10', { + 'checksums': ['91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a'], + }), + ('requests', '2.24.0', { + 'checksums': ['b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b'], + }), + ('xlrd', '1.2.0', { + 'checksums': ['546eb36cee8db40c3eaa46c351e67ffee6eeb5fa2650b71bc4c758a29a1b29b2'], + }), + ('py_expression_eval', '0.3.10', { + 'checksums': ['43038326b686df697f9533895184c15d18769e215abbd8bcecaea607483f35b3'], + }), + ('tabulate', '0.8.7', { + 'checksums': ['db2723a20d04bcda8522165c73eea7c300eda74e0ce852d9022e0159d7895007'], + }), + ('ujson', '4.0.1', { + 'checksums': ['26cf6241b36ff5ce4539ae687b6b02673109c5e3efc96148806a7873eaa229d3'], + }), + ('atomicwrites', '1.4.0', { + 'checksums': ['ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a'], + }), + ('py', '1.9.0', { + 'checksums': ['9ca6883ce56b4e8da7e79ac18787889fa5206c79dcc67fb065376cd2fe03f342'], + }), + ('scandir', '1.10.0', { + 'checksums': ['4d4631f6062e658e9007ab3149a9b914f3548cb38bfb021c64f39a025ce578ae'], + }), + ('pathlib2', '2.3.5', { + 'checksums': ['6cd9a47b597b37cc57de1c05e56fb1a1c9cc9fab04fe78c29acd090418529868'], + }), + ('zipp', '3.3.0', { + 'checksums': ['64ad89efee774d1897a58607895d80789c59778ea02185dd846ac38394a8642b'], + }), + ('pluggy', '0.13.1', { + 'checksums': ['15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0'], + 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'checksums': ['49eae89e2c44b0323214d0bbcefc21ebe3a19baa44db98eefabd4db9e82c7253'], + }), + ('fsspec', '0.8.4', { + 'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'], + }), + ('threadpoolctl', '2.1.0', { + 'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'], + }), + ('simplegeneric', '0.8.1', { + 'source_tmpl': 'simplegeneric-%(version)s.zip', + 'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'], + }), +] + +moduleclass = 'lang' diff --git a/s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb b/s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb new file mode 100644 index 00000000..14a37621 --- /dev/null +++ b/s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb @@ -0,0 +1,29 @@ +name = "SALOME_CONFIGURATION" +easyblock = "Binary" +version = "9.10.0" + +homepage = 'https://www.salome-platform.org' +description = """Configuration files and other utilities for SALOME +platform.""" + +sources = [{ + "filename": SOURCE_TAR_GZ, + "git_config": { + "url": "http://git.salome-platform.org/gitpub/tools", + "repo_name": "configuration", + "tag": "V9_10_0", + "recursive": True + } +}] +checksums = ['ceae0071f5a6700331fbc901352e726a8f9735da1ad335f52466ed2bf9407799'] + +sanity_check_paths = { + 'files': [], + 'dirs': ['cmake', 'autotools'], +} + +extract_sources = True + +toolchain = SYSTEM + +moduleclass = 'tools' diff --git a/t/tblite/tblite-0.3.0-intel-2022a.eb b/t/tblite/tblite-0.3.0-intel-2022a.eb new file mode 100644 index 00000000..7507c86f --- /dev/null +++ b/t/tblite/tblite-0.3.0-intel-2022a.eb @@ -0,0 +1,26 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'CMakeMake' + +name = 'tblite' +version = '0.3.0' + +homepage = 'http://www.example.com' +description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental.""" + +toolchain = {'name': 'intel', 'version': '2022a'} + +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'optarch': 'march=core-avx2'} + +source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27'] + +builddependencies = [ + ('CMake', '3.24.3'), +] + +moduleclass = 'lib' diff --git a/t/tblite/tblite-0.3.0-intel-2022b.eb b/t/tblite/tblite-0.3.0-intel-2022b.eb new file mode 100644 index 00000000..974a9e17 --- /dev/null +++ b/t/tblite/tblite-0.3.0-intel-2022b.eb @@ -0,0 +1,26 @@ +# IT4Innovations +# LK 2023 + +easyblock = 'CMakeMake' + +name = 'tblite' +version = '0.3.0' + +homepage = 'http://www.example.com' +description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental.""" + +toolchain = {'name': 'intel', 'version': '2022b'} + +import os +if os.environ.get("CLUSTERNAME") in ["KAROLINA"]: + toolchainopts = {'optarch': 'march=core-avx2'} + +source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/'] +sources = ['v%(version)s.tar.gz'] +checksums = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27'] + +builddependencies = [ + ('CMake', '3.24.3'), +] + +moduleclass = 'lib' diff --git a/x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb b/x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb new file mode 100644 index 00000000..dcaaf35f --- /dev/null +++ b/x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb @@ -0,0 +1,37 @@ +# IT4innovations +# LK 2023 + +easyblock = 'ConfigureMake' + +name = 'XZ' +version = '5.4.2' + +homepage = 'https://tukaani.org/xz/' +description = "xz: XZ utilities" + +toolchain = {'name': 'GCCcore', 'version': '12.3.0'} + +source_urls = ['https://deac-ams.dl.sourceforge.net/project/lzmautils/'] +sources = ['xz-%(version)s.tar.gz'] +checksums = ['87947679abcf77cc509d8d1b474218fd16b72281e2797360e909deaee1ac9d05'] + +builddependencies = [ + # use gettext built with system toolchain as build dep to avoid cyclic dependency (XZ -> gettext -> libxml2 -> XZ) + ('gettext', '0.21.1', '', SYSTEM), + ('binutils', '2.40'), +] + +# may become useful in non-x86 archs +# configopts = ' --disable-assembler ' + +sanity_check_paths = { + 'files': ['bin/lzmainfo', 'bin/unxz', 'bin/xz'], + 'dirs': [] +} + +sanity_check_commands = [ + "xz --help", + "unxz --help", +] + +moduleclass = 'tools'