mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
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new file: a/AOCC/AOCC-2.2.0-GCCcore-10.2.0.eb
new file: a/Amber/Amber-20-foss-2020b.eb new file: a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb new file: l/LAMMPS/LAMMPS-20201029-intel-2020a.eb modified: o/ORCA/ORCA-5.0.1-OpenMPI-4.1.1.eb new file: p/phono3py/phono3py-2.0.0-conda.eb new file: p/phonopy/phonopy-2.11.0-conda.eb deleted: a/AOCC/AOCC-2.1.0-GCCcore-10.2.0.eb deleted: p/phonopy/phonopy-2.11.0-intel-2020a-Python-3.8.2.eb
This commit is contained in:
easybuild
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#
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# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
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#
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# Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
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# reciPY derived from preexisting reciPy for GCCcore-9.3.0.
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#
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# IT4Innovations
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# LK 2021
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name = 'AOCC'
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version = '2.1.0'
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version = '2.2.0'
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homepage = 'https://developer.amd.com/amd-aocc/'
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description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 11.0"
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66
a/Amber/Amber-20-foss-2020b.eb
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a/Amber/Amber-20-foss-2020b.eb
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# IT4Innovations
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# LK 2021
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name = 'Amber'
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local_amber_ver = 20
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local_ambertools_ver = 21
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# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
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patchlevels = (3, 11) # (AmberTools, Amber)
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version = '%s.%s' % (local_amber_ver, patchlevels[1])
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versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0])
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homepage = 'http://ambermd.org/amber.html'
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description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
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molecular dynamics and structure prediction."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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sources = [
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'%%(name)s%s.tar.bz2' % local_amber_ver,
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'AmberTools%s.tar.bz2' % local_ambertools_ver,
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]
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patches = [
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'AmberTools-20_cmake-locate-netcdf.patch',
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'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
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'AmberTools-20_fix_xblas_missing_make_dependency.patch',
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]
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checksums = [
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'a4c53639441c8cc85adee397933d07856cc4a723c82c6bea585cd76c197ead75', # Amber20.tar.bz2
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'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd', # AmberTools21.tar.bz2
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'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
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# AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
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'185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65',
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# AmberTools-20_fix_xblas_missing_make_dependency.patch
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'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65',
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]
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builddependencies = [
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('Bison', '3.7.1'),
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('CMake', '3.18.4'),
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('flex', '2.6.4'),
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('make', '4.3'),
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]
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dependencies = [
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('zlib', '1.2.11'),
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('bzip2', '1.0.8'),
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'), # mpi4py required for MMPBSA
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('Perl', '5.32.0'),
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('Boost', '1.74.0'),
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('libreadline', '8.0'),
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('matplotlib', '3.3.3'),
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('netCDF', '4.7.4'),
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('netCDF-Fortran', '4.5.3'),
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('PnetCDF', '1.12.2'),
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('Tkinter', '3.8.6'),
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('X11', '20201008'),
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]
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# All tests are expected to pass or be skipped
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runtest = True
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static = False
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moduleclass = 'chem'
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61
a/Amber/Amber-20.11-foss-2020b-AmberTools-21.3.eb
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61
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name = 'Amber'
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local_amber_ver = 20
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local_ambertools_ver = 21
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# Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php
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patchlevels = (3, 11) # (AmberTools, Amber)
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version = '%s.%s' % (local_amber_ver, patchlevels[1])
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versionsuffix = '-AmberTools-%s.%s' % (local_ambertools_ver, patchlevels[0])
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homepage = 'http://ambermd.org/amber.html'
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description = """Amber (originally Assisted Model Building with Energy Refinement) is software for performing
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molecular dynamics and structure prediction."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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toolchainopts = {'usempi': True, 'openmp': True}
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sources = [
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'%%(name)s%s.tar.bz2' % local_amber_ver,
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'AmberTools%s.tar.bz2' % local_ambertools_ver,
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]
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patches = [
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'AmberTools-20_cmake-locate-netcdf.patch',
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'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
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'AmberTools-20_fix_xblas_missing_make_dependency.patch',
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]
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checksums = [
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'559d5b7b872344c268a62ebd5d33f71d', # Amber20.tar.bz2
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'81bd97be0aa9d3e728f2db5f63987e04', # AmberTools21.tar.bz2
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'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
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'185040c79c8799d4f2d75139b7c648a1863f3484c4e1baab3470d2cf8d660b65', # AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
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'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65', #AmberTools-20_fix_xblas_missing_make_dependency.patch
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]
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builddependencies = [
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('Bison', '3.7.1'),
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('CMake', '3.18.4'),
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('flex', '2.6.4'),
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('make', '4.3'),
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]
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dependencies = [
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('zlib', '1.2.11'),
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('bzip2', '1.0.8'),
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'), # mpi4py required for MMPBSA
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('Perl', '5.32.0'),
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('Boost', '1.74.0'),
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('libreadline', '8.0'),
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('matplotlib', '3.3.3'),
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('netCDF', '4.7.4'),
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('netCDF-Fortran', '4.5.3'),
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('PnetCDF', '1.12.2'),
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('Tkinter', '3.8.6'),
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('X11', '20201008'),
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]
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# All tests are expected to pass or be skipped
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runtest = True
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static = False
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moduleclass = 'chem'
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52
l/LAMMPS/LAMMPS-20201029-intel-2020a.eb
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l/LAMMPS/LAMMPS-20201029-intel-2020a.eb
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# IT4Innovations 2021
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easyblock = 'CmdCp'
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name = 'LAMMPS'
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version = '20201029'
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homepage = 'http://lammps.sandia.gov'
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description = """LAMMPS is a classical molecular dynamics code,
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and an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.
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Has potentials for solid-state materials (metals, semiconductors) and soft
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matter (biomolecules, polymers) and coarse-grained or mesoscopic systems.
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It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic,
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meso, or continuum scale."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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source_urls = ['https://github.com/lammps/lammps/archive/refs/tags/']
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sources = ['stable_29Oct2020.tar.gz']
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dependencies = [
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('tbb', '2020.1'),
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('gperftools', '2.8'),
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]
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builddependencies = [
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('CMake', '3.16.4'),
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]
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# deprecated MEAM, REAX
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local_commands = "cd src && "
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local_commands += "make yes-kokkos && make yes-user-meamc && "
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local_commands += "make yes-user-phonon && make yes-misc && "
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local_commands += "make yes-kspace && make yes-manybody && make yes-molecule && "
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local_commands += "make yes-qeq && make yes-rigid && make yes-user-misc && "
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local_commands += "make yes-user-reaxc && make yes-user-omp && "
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local_commands += "make yes-spin && make yes-user-diffraction && "
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local_commands += "make -j 16 intel_cpu_intelmpi && mv lmp_intel_cpu_intelmpi lammps"
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cmds_map = [('.*', local_commands)]
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files_to_copy = [
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(['src/lammps'], 'bin'),
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]
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sanity_check_paths = {
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'files': ['bin/lammps'],
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'dirs': [''],
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}
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moduleclass = 'chem'
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@ -19,7 +19,7 @@ toolchain = SYSTEM
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# Download from https://orcaforum.kofo.mpg.de
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sources = ['orca_5_0_1_linux_x86-64_openmpi411.tar.xz']
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checksums = ['aea3885f746f35e24485384a374c1217']
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dependencies = [('OpenMPI', '4.1.1', '-GCC-10.3.0')]
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dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')]
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sanity_check_paths = {
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'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
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27
p/phono3py/phono3py-2.0.0-conda.eb
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27
p/phono3py/phono3py-2.0.0-conda.eb
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# IT4Innovations 2021
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# JK
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easyblock = "Conda"
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name = 'phono3py'
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version = '2.0.0'
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versionsuffix = '-conda'
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homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
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description = """This software calculates phonon-phonon interaction related properties"""
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toolchain = SYSTEM
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dependencies = [
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('Anaconda3', '2021.05'),
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]
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requirements = "%(namelower)s"
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channels = ['atztogo']
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sanity_check_paths = {
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'files': ['bin/phono3py', 'bin/phonopy'],
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'dirs': ['bin', 'lib']
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}
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moduleclass = 'phys'
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27
p/phonopy/phonopy-2.11.0-conda.eb
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27
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# IT4Innovations 2021
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# JK
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easyblock = "Conda"
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name = 'phonopy'
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version = '2.11.0'
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versionsuffix = '-conda'
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homepage = 'http://phonopy.sourceforge.net/phono3py/index.html'
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description = """This software calculates phonon-phonon interaction related properties"""
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toolchain = SYSTEM
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dependencies = [
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('Anaconda3', '2021.05'),
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]
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requirements = "%(namelower)s"
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channels = ['atztogo']
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sanity_check_paths = {
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'files': ['bin/phonopy'],
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'dirs': ['bin', 'lib']
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}
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moduleclass = 'phys'
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# IT4Innovations 2021
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# JK
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easyblock = 'PythonPackage'
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name = 'phonopy'
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version = '2.11.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://atztogo.github.io/phonopy/'
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description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
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toolchain = {'name': 'intel', 'version': '2020a'}
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sources = [SOURCE_TAR_GZ]
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dependencies = [
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('Python', '3.8.2'),
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('SciPy-bundle', '2020.03', versionsuffix), # for numpy
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('matplotlib', '3.2.1', versionsuffix),
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('PyYAML', '5.3.1', '-GCCcore-10.2.0', True),
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('h5py', '2.10.0', versionsuffix),
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('spglib-python', '1.16.0', versionsuffix),
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]
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# required because we're building a Python package using Intel compilers on top of Python built with GCC
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check_ldshared = True
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download_dep_fail = True
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use_pip = True
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sanity_check_paths = {
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'files': ['bin/phonopy'],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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sanity_check_commands = ["phonopy --help"]
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sanity_pip_check = True
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# EasyBuilders to maji jako lib, ale ma to byt chem
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moduleclass = 'chem'
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