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new file: c/CP2K/CP2K-8.2-foss-2020b.eb new file: c/CP2K/CP2K-8.2-intel-2020b.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb new file: g/GROMACS/GROMACS-2021.4-fosscuda-2020b-PLUMED-2.7.3.eb modified: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.2.eb new file: g/GROMACS/GROMACS-2021.4-intel-2020b-PLUMED-2.7.3.eb new file: i/intel-compilers/intel-compilers-2021.4.0.eb new file: l/Libint/Libint-2.6.0-GCC-10.2.0-lmax-6-cp2k.eb new file: l/libxc/libxc-5.1.3-GCC-10.2.0.eb modified: n/NVHPC/NVHPC-21.11.eb new file: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1-v2.eb new file: o/OpenMPI/OpenMPI-4.0.6-NVHPC-21.11-CUDA-11.4.1.eb new file: p/PETSc/PETSc-3.16.2-intel-2020b.eb new file: p/PLUMED/PLUMED-2.7.3-fosscuda-2020b.eb new file: p/phonopy/phonopy-2.12.0-conda.eb new file: u/UCX/UCX-1.11.2-GCCcore-11.2.0.eb new file: u/UCX/UCX-1.11.2-NVHPC-21.11-CUDA-11.4.1.eb new file: v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-karolina.eb
53 lines
1.9 KiB
Plaintext
53 lines
1.9 KiB
Plaintext
# IT4Innovations
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# LK 2021
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name = 'Libint'
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version = '2.6.0'
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local_lmax = 6
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# custom configuration, to be used as dependency for CP2K
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versionsuffix = '-lmax-%s-cp2k' % local_lmax
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homepage = 'https://github.com/evaleev/libint'
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description = """Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body
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matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory."""
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toolchain = {'name': 'GCC', 'version': '10.2.0'}
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toolchainopts = {'pic': True, 'cstd': 'c++11'}
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source_urls = ['https://github.com/evaleev/libint/archive']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'Libint-%(version)s_fix-LIBINT2-MAX-AM-default1.patch',
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'Libint-2.6.0_remove-test-eri.patch',
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]
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checksums = [
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'4ae47e8f0b5632c3d2a956469a7920896708e9f0e396ec10071b8181e4c8d9fa', # v2.6.0.tar.gz
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# Libint-2.6.0_fix-LIBINT2-MAX-AM-default1.patch
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'e5445c89639d113be7726c2bc1164d2f6ea75e76abbb1c94acd55c508693d5ab',
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# Libint-2.6.0_remove-test-eri.patch
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'e47868901250078adeb35b80ab866ba8063ad9756881d1b557cb925334df653b',
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]
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builddependencies = [
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('Autotools', '20200321'),
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('GMP', '6.2.0'),
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('Boost', '1.74.0'),
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('Eigen', '3.3.8'),
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('Python', '3.8.6'),
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]
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# configure options as required by CP2K,
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# see Jenkinsfile in https://github.com/cp2k/libint-cp2k
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local_eri_max_am = '%s,%s' % (local_lmax, local_lmax - 1)
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local_eri23_max_am = '%s,%s' % (local_lmax + 2, local_lmax + 1)
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libint_compiler_configopts = '--enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=%s ' % local_lmax
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libint_compiler_configopts += '--with-eri-max-am=%s ' % local_eri_max_am
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libint_compiler_configopts += '--with-eri2-max-am=%s ' % local_eri23_max_am
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libint_compiler_configopts += '--with-eri3-max-am=%s ' % local_eri23_max_am
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libint_compiler_configopts += '--enable-generic-code --disable-unrolling'
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with_fortran = True
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moduleclass = 'chem'
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