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new file: b/BLIS/BLIS-0.8.1_fix_dgemm-fpe-signalling-on-broadwell.patch new file: b/BLIS/BLIS-2.2-GCCcore-10.2.0.eb new file: b/BLIS/BLIS-2.2-amd_fix-undefined-reference-blist-abort.patch new file: b/BLIS/BLIS-3.0.1-GCCcore-10.2.0.eb new file: b/Biopython/Biopython-1.72-foss-2020b-Python-2.7.18.eb new file: c/Cordax/Cordax-1.0-Python-2.7.18.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb new file: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: d/Dakota/Dakota-6.15.0-fix_lapack_detection.patch new file: d/Dakota/Dakota-6.15.0-foss-2021b.eb new file: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: e/ELPA/ELPA-2020.11.001-fosscuda-2020b.eb new file: f/FoldX/FoldX-5.0.eb new file: f/Forge/Forge-21.1.3.eb new file: g/GROMACS/GROMACS-2018.8-fosscuda-2020b-PLUMED-2.5.6-switch.eb new file: g/GROMACS/GROMACS-2021.4-foss-2020b-PLUMED-2.7.3.eb new file: h/HDF5/HDF5-1.12.1-NVHPC-21.11.eb new file: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/HDF5/HDF5-1.12.1-iimpi-2021b.eb new file: h/HDF5/HDF5-1.12.1-intel-2021b-parallel.eb new file: h/HyperQueue/HyperQueue-0.8.0.eb new file: h/Hypre/Hypre-2.23.0-intel-2020b.eb new file: h/h5py/h5py-3.6.0-intel-2021b.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-11.2.0.eb new file: l/libFLAME/libFLAME-5.2.0-GCCcore-10.2.0.eb new file: m/MaSuRCA/MaSuRCA-4.0.7-foss-2020a-Perl-5.30.2.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_mpipr.eb new file: m/Molpro/Molpro-mpp-2022.1.1.linux_x86_64_sockets.eb new file: n/nompi/nompi-2022a.eb new file: o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenCV/OpenCV-4.5.3-foss-2021a-CUDA-11.3.1-contrib.eb new file: o/OpenCV/OpenCV-4.5.5-foss-2021a-CUDA-11.4.1-contrib.eb new file: o/OpenMPI/OpenMPI-4.1.1-GCC-11.2.0.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0-Java-1.8.0_221.eb new file: o/OpenMPI/OpenMPI-4.1.2-GCC-11.2.0.eb modified: p/PETSc/PETSc-3.14.4-intel-2020b.eb modified: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-patch.eb new file: p/PLUMED/PLUMED-2.5.6-fosscuda-2020b-switch.eb new file: p/PLUMED/PLUMED-2.7.3-foss-2020b.eb modified: p/phonopy/phonopy-2.12.0-conda.eb modified: q/QMCPACK/QMCPACK-3.11.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2020b-Python-3.8.6.eb new file: q/QMCPACK/QMCPACK-3.12.0-intel-2021b-Python-3.9.6-lowopt.eb new file: q/QMCPACK/QMCPACK-3.13.0-intel-2020b-Python-3.8.6.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.7-intel-2021a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.0-NVHPC-21.9.eb new file: r/rocm-cuda2hip/rocm-cuda2hip-4.3.1-gcccuda-2020b.eb new file: s/ScaLAPACK/ScaLAPACK-2.2-NVHPC-21.11.eb new file: t/Tango/Tango.eb new file: t/Tensorflow/TensorFlow-2.5.0-fosscuda-2020b.eb new file: v/VASP/VASP-5.4.1-24Jun15-intel-2020b.eb new file: w/Waltz/Waltz.eb new file: y/Yambo/Yambo-5.0.4-intel-2020a.eb
66 lines
2.3 KiB
Plaintext
66 lines
2.3 KiB
Plaintext
# IT4Innovations
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# LK 2021
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easyblock = 'ConfigureMake'
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name = 'PLUMED'
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version = '2.5.6'
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versionsuffix = '-patch'
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homepage = 'https://www.plumed.org'
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description = """PLUMED is an open source library for free energy calculations in molecular systems which
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works together with some of the most popular molecular dynamics engines. Free energy calculations can be
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performed as a function of many order parameters with a particular focus on biological problems, using
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state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD.
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The software, written in C++, can be easily interfaced with both fortran and C/C++ codes.
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"""
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toolchain = {'name': 'fosscuda', 'version': '2020b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True}
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#source_urls = ['https://github.com/plumed/plumed2/releases/download/v%(version)s/']
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sources = ['plumed-2.5.6-patch.tar.gz']
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checksums = ['ede6af7b7c82678b9579d5aedd8049fc']
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dependencies = [
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('zlib', '1.2.11'),
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('GSL', '2.6'),
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('Python', '3.8.6'),
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('SciPy-bundle', '2020.11'),
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('Boost', '1.74.0'),
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]
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preconfigopts = 'env FC=$MPIF90 LIBS="$LIBLAPACK $LIBS" '
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configopts = '--exec-prefix=%(installdir)s --enable-gsl --enable-modules=all --enable-python '
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configopts += '--enable-boost_graph --enable-boost_serialization '
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configopts += '--enable-asmjit '
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prebuildopts = 'source sourceme.sh && '
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# make sure that ld.gold linker is used
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# required to work around problems like "ld: BFD (GNU Binutils) 2.30 assertion fail elf.c:3564"
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# (problem with intel build but maintain consistency between easyconfigs)
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buildopts = 'LD_RO="ld.gold -r -o"'
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# install path for PLUMED libraries must be included in $LD_LIBRARY_PATH when Python bindings get built/installed
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preinstallopts = 'LD_LIBRARY_PATH="%(installdir)s/lib:$LD_LIBRARY_PATH" '
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sanity_check_paths = {
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'files': ['bin/plumed', 'lib/libplumedKernel.%s' % SHLIB_EXT, 'lib/libplumed.%s' % SHLIB_EXT],
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'dirs': [],
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}
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sanity_check_commands = ["python -c 'import plumed'"]
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modextrapaths = {
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'PLUMED_KERNEL': 'lib/libplumedKernel.%s' % SHLIB_EXT,
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'PLUMED_ROOT': 'lib/plumed',
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'PYTHONPATH': 'lib/plumed/python',
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}
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moduleclass = 'chem'
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