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new file: a/AOCC/AOCC-4.1.0-GCCcore-12.2.0.eb new file: a/AOCL/AOCL-4.1.0-CCcore-12.2.0.eb new file: a/Amber/Amber-22.4-foss-2022a-AmberTools-23-CUDA-11.7.0.eb new file: c/Clang/Clang-17.0.2-GCCcore-12.2.0-CUDA-12.2.0.eb new file: c/Clang/Clang-17.0.2-GCCcore-12.2.0.eb new file: g/GROMACS/GROMACS-2023-foss-2022a-CUDA-12.0.0-PLUMED-2.9.0.eb new file: g/GROMACS/GROMACS-2023.3-foss-2022a-CUDA-12.0.0-v2.eb new file: l/LAMMPS/LAMMPS-15Jun2023-foss-2022a-kokkos-sm80.eb new file: l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos-sm80.eb new file: l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-CUDA-12.2.0-kokkos.eb new file: l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb new file: m/MATLAB/MATLAB-2023b.eb new file: n/NCCL/NCCL-2.18.3-GCCcore-11.3.0-CUDA-12.2.0.eb new file: o/OVITO/OVITO-3.9.2-gompi-2022a-basic.eb new file: o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb new file: o/OpenMolcas/OpenMolcas-23.06-intel-2022a-noGA.eb modified: o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb new file: p/PLUMED/PLUMED-2.9.0-foss-2022a.eb new file: q/Qt6/Qt6-6.5.3-GCCcore-12.2.0.eb new file: "q/Qt6/\\" new file: u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb
103 lines
5.1 KiB
Plaintext
103 lines
5.1 KiB
Plaintext
# IT4Innovations
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# LK 2023
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name = 'Amber'
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local_amber_ver = 22
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local_ambertools_ver = 23
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# Patch levels from https://ambermd.org/AmberPatches.php and https://ambermd.org/ATPatches.php
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patchlevels = (3, 0) # (AmberTools, Amber)
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version = '%s.%s' % (local_amber_ver, patchlevels[1])
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versionsuffix = '-AmberTools-%s.%s-CUDA-%%(cudaver)s' % (local_ambertools_ver, patchlevels[0])
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homepage = 'https://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': '2022a'}
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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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{'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver, 'alt_location': 'AmberTools'},
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]
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patches = [
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{'name': 'AmberTools-20_cmake-locate-netcdf.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-20_fix_xblas_missing_make_dependency.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_CMake-FlexiBLAS.patch', 'alt_location': 'AmberTools'},
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# {'name': 'AmberTools-21_fix_DGESVD_workspace_query.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_fix_incorrect_dvout_call.patch', 'alt_location': 'AmberTools'},
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# {'name': 'AmberTools-21_fix_incorrect_mexit_calls.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_fix_more_blas_argument_problems.patch', 'alt_location': 'AmberTools'},
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# {'name': 'AmberTools-21_fix_multiple_definition.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_fix_potential_use_before_init.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_fix_rism_argument_mismatch.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch', 'alt_location': 'AmberTools'},
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{'name': 'AmberTools-22_fix_test_missing_cuda_dir.patch', 'alt_location': 'AmberTools'},
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# {'name': 'AmberTools-22_fix_missing_error_check_on_test_run.patch', 'alt_location': 'AmberTools'},
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'Amber-22_reduce_precision_of_kmmd_test.patch',
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'Amber-22_remove_undeclared_redundant_variable.patch',
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]
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checksums = [
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'3c887ccbad690fc76ff0b120a3448eae023c08e76582aac07900d4a9708ebd16', # Amber22.tar.bz2
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'debb52e6ef2e1b4eaa917a8b4d4934bd2388659c660501a81ea044903bf9ee9d', # AmberTools23.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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'0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc',
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# AmberTools-20_fix_xblas_missing_make_dependency.patch
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'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65',
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'9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36', # AmberTools-21_CMake-FlexiBLAS.patch
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# AmberTools-21_fix_DGESVD_workspace_query.patch
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# '560c73e9d8bd159c609098c63a0256cdee78f49e524d06ea94d16d3146f69bcd',
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'1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b', # AmberTools-21_fix_incorrect_dvout_call.patch
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# 'd1de8c596119dcedbb809515816f0c98762306c469e9caf2c0b878d9b0a1095f', # AmberTools-21_fix_incorrect_mexit_calls.patch
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# AmberTools-21_fix_more_blas_argument_problems.patch
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'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c',
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# 'ce30eeaba9feea53aa115e4b0dcc5be943b8a55abe322480c807ca7ea963d83b', # AmberTools-21_fix_multiple_definition.patch
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# AmberTools-21_fix_potential_use_before_init.patch
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'377e645b5bd2c91ebb4d0b6fbca0407a94289e5ddc5b1e7ed0cb0b0724ad2139',
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# AmberTools-21_fix_rism_argument_mismatch.patch
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'14255e5739cec39303df570f06820c7532f7395e1b73b1e4104377984e2c9fc1',
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# AmberTools-21_fix_xray_fftpack_arg_mismatch.patch
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'99c954e693659efc2a1d121f91510f56408006f0751d91595f45a34b03364e2f',
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'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737', # AmberTools-22_fix_test_missing_cuda_dir.patch
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# AmberTools-22_fix_missing_error_check_on_test_run.patch
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# 'a86eee60bd65c16a849469e303cb99dfc207cbadd2ae9e70b9ff580ced785475',
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'b5855866c63c2ee860a5e6ad6f618ac4dab7072f5caae95769d4b2457d616a8e', # Amber-22_reduce_precision_of_kmmd_test.patch
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# Amber-22_remove_undeclared_redundant_variable.patch
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'b94900c2178dd6dbf2824b17074980a3e5e6e71b38c0b2b30e1f147e4e1ac8cb',
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]
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builddependencies = [
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('CMake', '3.23.1'),
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('Bison', '3.8.2'),
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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', '1.2.12'),
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('bzip2', '1.0.8'),
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'), # mpi4py required for MMPBSA
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('Perl', '5.34.1'),
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('Boost', '1.79.0'),
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('libreadline', '8.1.2'),
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('matplotlib', '3.5.2'),
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('netCDF', '4.9.0'),
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('netCDF-Fortran', '4.6.0'),
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('PnetCDF', '1.12.3'),
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('Tkinter', '3.10.4'),
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('X11', '20220504'),
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('CUDA', '11.7.0', '', SYSTEM),
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('NCCL', '2.12.12', '-CUDA-%(cudaver)s'),
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('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
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]
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# Some CUDA tests differs from expected results
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runtest = False
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static = False
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moduleclass = 'chem'
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