From 8a0d2aac904931fcef98124734840a2c60d79841 Mon Sep 17 00:00:00 2001 From: Lukas Krupcik Date: Wed, 20 Oct 2021 12:21:51 +0200 Subject: [PATCH] new file: a/Amber/Amber-20.11-fosscuda-2020b-AmberTools-21.3.eb new file: archive/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb new file: archive/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb new file: archive/a/ABINIT/ABINIT-8.6.1-intel-2017a.eb new file: archive/a/ABINIT/ABINIT-9.2.1-intel-2018a.eb new file: archive/a/ABySS/ABySS-2.0.2-foss-2018a-Py-2.7.eb new file: archive/a/ABySS/ABySS-2.0.3-foss-2018a-Py-2.7.eb new file: archive/a/ACTC/ACTC-1.1-intel-2017a.eb new file: archive/a/ALAMODE/ALAMODE-0.9.8-intel-2017a.eb new file: archive/a/ALPScore/ALPScore-2.1.1-intel-2017b.eb new file: archive/a/ANSYS/ANSYS-18.0-intel-2017a.eb new file: archive/a/ANSYS/ANSYS-18.2-intel-2017a.eb new file: archive/a/ANSYS/ANSYS-19.0-intel-2017b-X11.eb new file: archive/a/ANSYS/ANSYS-19.1-intel-2017c.eb new file: archive/a/ANSYS/ANSYS-19.3-intel-2017c.eb new file: 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s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch delete mode 100644 z/zsh/zsh-5.2-foss-2018b.eb diff --git a/a/Amber/Amber-20.11-fosscuda-2020b-AmberTools-21.3.eb b/a/Amber/Amber-20.11-fosscuda-2020b-AmberTools-21.3.eb new file mode 100644 index 00000000..c585c0cc --- /dev/null +++ b/a/Amber/Amber-20.11-fosscuda-2020b-AmberTools-21.3.eb @@ -0,0 +1,67 @@ +# IT4Innovations +# LK 2021 + +name = 'Amber' +local_amber_ver = 20 +local_ambertools_ver = 21 +# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php +patchlevels = (3, 11) # (AmberTools, Amber) +version = '%s.%s' % (local_amber_ver, patchlevels[1]) +versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0]) + +homepage = 'http://ambermd.org/amber.html' +description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing + molecular dynamics and structure prediction.""" + +toolchain = {'name': 'fosscuda', 'version': '2020b'} +toolchainopts = {'usempi': True, 'openmp': True} + +sources = [ + '%%(name)s%s.tar.bz2' % local_amber_ver, + 'AmberTools%s.tar.bz2' % local_ambertools_ver, +] +patches = [ + 'AmberTools-20_cmake-locate-netcdf.patch', + 'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch', + 'AmberTools-20_fix_xblas_missing_make_dependency.patch', +] +checksums = [ + 'a4c53639441c8cc85adee397933d07856cc4a723c82c6bea585cd76c197ead75', # Amber20.tar.bz2 + 'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd', # AmberTools21.tar.bz2 + '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch + # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch + '185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65', + # AmberTools-20_fix_xblas_missing_make_dependency.patch + 'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65', +] + +builddependencies = [ + ('Bison', '3.7.1'), + ('CMake', '3.18.4'), + ('flex', '2.6.4'), + ('make', '4.3'), +] + +dependencies = [ + ('zlib', '1.2.11'), + ('bzip2', '1.0.8'), + ('Python', '3.8.6'), + ('SciPy-bundle', '2020.11'), # mpi4py required for MMPBSA + ('Perl', '5.32.0'), + ('Boost', '1.74.0'), + ('libreadline', '8.0'), + ('matplotlib', '3.3.3'), + ('netCDF', '4.7.4'), + ('netCDF-Fortran', '4.5.3'), + ('PnetCDF', '1.12.2'), + ('Tkinter', '3.8.6'), + ('X11', '20201008'), + ('NCCL', '2.8.3', '-CUDA-%(cudaver)s', ('GCCcore', '10.2.0')), +] + +# Some CUDA tests differs from expected results +runtest = False + +static = False + +moduleclass = 'chem' diff --git a/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb b/archive/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb similarity index 100% rename from a/ABINIT/ABINIT-8.10.3-intel-2017c.eb rename to archive/a/ABINIT/ABINIT-8.10.3-intel-2017c.eb diff --git a/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb b/archive/a/ABINIT/ABINIT-8.2.2-intel-2017a.eb similarity index 100% rename from a/ABINIT/ABINIT-8.2.2-intel-2017a.eb rename to 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os.path.abspath(os.path.dirname(__file__)) -@@ -23,7 +23,7 @@ - author = "Jupyter Development Team", - author_email = "jupyter@googlegroups.org", - py_modules = ['jupyter'], -- install_requires = [ -+ setup_requires = [ - 'notebook', - 'qtconsole', - 'jupyter-console', diff --git a/p/pint/Pint-0.11-Py-3.6.eb b/p/pint/Pint-0.11-Py-3.6.eb deleted file mode 100644 index baa957c9..00000000 --- a/p/pint/Pint-0.11-Py-3.6.eb +++ /dev/null @@ -1,20 +0,0 @@ -# IT4Innovations 2020 - -easyblock = "PythonPackage" -name = 'Pint' -version = '0.11' - -homepage = 'https://pypi.org/project/pint' -description = 'Pint is a Python package to define, operate and manipulate physical quantities.' - -toolchain = {'name': 'Py', 'version': '3.6'} - -source_urls = [PYPI_SOURCE] -sources = [SOURCE_TAR_GZ] - -sanity_check_paths = { - 'dirs': [], - 'files': ['lib/python3.6/site-packages/%(name)s-0.0.0-py3.6.egg'], -} - -moduleclass = 'python' diff --git a/p/py4j/Jinja2-2.10-Py-3.6.eb b/p/py4j/Jinja2-2.10-Py-3.6.eb deleted file mode 100644 index 92b919d7..00000000 --- a/p/py4j/Jinja2-2.10-Py-3.6.eb +++ /dev/null @@ -1,20 +0,0 @@ -# IT4Innovations 2018 - -easyblock = "PythonPackage" -name = 'py4j' -version = '0.10.6' - -homepage = 'https://pypi.python.org/pypi/py4j' -description = 'Enables Python programs to dynamically access arbitrary Java objects.' - -toolchain = {'name': 'Py', 'version': '3.6'} - -source_urls = [PYPI_SOURCE] -sources = [SOURCE_ZIP] - -sanity_check_paths = { - 'files': [], - 'dirs': ['lib/python3.6/site-packages/%(name)s-%(version)s-py3.6.egg'], -} - -moduleclass = 'python' diff --git a/s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch b/s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch deleted file mode 100644 index 1a4d8fdd..00000000 --- a/s/sqsgenerator/sqsgenerator-20180823-Py-3.6.patch +++ /dev/null @@ -1,23 +0,0 @@ ---- setup.py.orig 2018-09-11 08:42:39.559660636 +0200 -+++ setup.py 2018-09-11 09:38:34.028086326 +0200 -@@ -9,15 +9,15 @@ - import os - - #Specify OpenMP capable compiler --os.environ['CC'] = '/usr/local/bin/clang-omp' -+#os.environ['CC'] = '/usr/local/bin/clang-omp' - - #Directory of gmp.h --INCLUDE_DIRECTORIES = ['/usr/local/include'] --#INCLUDE_DIRECTORIES = [] -+#INCLUDE_DIRECTORIES = ['/usr/local/include'] -+INCLUDE_DIRECTORIES = [] - - #Specify gmp lib directory --LIB_DIRS = ['/usr/local/Cellar/gmp/6.1.2_1/lib', '/usr/local/opt/llvm/lib'] --#LIB_DIRS = [] -+#LIB_DIRS = ['/usr/local/Cellar/gmp/6.1.2_1/lib', '/usr/local/opt/llvm/lib'] -+LIB_DIRS = [] - - ################################################ - THIS_DIR = dirname(__file__) diff --git a/z/zsh/zsh-5.2-foss-2018b.eb b/z/zsh/zsh-5.2-foss-2018b.eb deleted file mode 100644 index 52e19675..00000000 --- a/z/zsh/zsh-5.2-foss-2018b.eb +++ /dev/null @@ -1,20 +0,0 @@ -# IT4Innovations 2018 - -easyblock = 'ConfigureMake' - -name = 'zsh' -version = '5.2' - -homepage = 'http://www.zsh.org/' -description = "Zsh is a shell designed for interactive use, although it is also a powerful scripting language." - -toolchain = {'name': 'foss', 'version': '2018a'} - -sources = [SOURCELOWER_TAR_XZ] -source_urls = ['http://prdownloads.sourceforge.net/%(namelower)s'] - -dependencies = [ - ('ncurses', '6.0', '', True), -] - -moduleclass = 'tools'