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new file: g/GROMACS/GROMACS-2018.1-intel-2017c-double-PLUMED.eb new file: g/GSL/GSL-2.5-intel-2017c.eb new file: h/HyperQueue/HyperQueue-0.14.0.eb new file: i/intel/intel-2017c.eb new file: n/NECI/NECI-20220711-foss-2022a.eb modified: o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0.eb new file: p/PLUMED/PLUMED-2.4.2-intel-2017c.eb new file: q/QMCPACK/QMCPACK-3.16.0-foss-2022a-Python-3.10.4.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-forQMCPACK.eb
56 lines
1.4 KiB
Plaintext
56 lines
1.4 KiB
Plaintext
# IT4Innovations 2023
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# JK
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easyblock = 'CMakeMakeCp'
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name = 'NECI'
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version = '20220711'
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_commit = 'd7a9e87ed6a4a29479dc25fbf36a7bb556c3f5a3'
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homepage = 'https://github.com/ghb24/NECI_STABLE'
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description = """Standalone NECI codebase designed for FCIQMC and other stochastic quantum
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chemistry methods."""
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toolchain = {'name': 'foss', 'version': '2022a'}
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toolchainopts = {'usempi': True}
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sources = [{
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'git_config': {
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'url': 'https://github.com/ghb24',
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'repo_name': 'NECI_STABLE',
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'recursive': True,
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'commit': _commit,
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},
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'filename': SOURCE_TAR_GZ,
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}]
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patches = ['NECI-20220711_fix-cmake-print-summary.patch']
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checksums = [
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{'NECI-20220711.tar.gz': '334647c618dd202ff2a960e537c298a3d5bea0f46971886cb2c89feae37e823f'},
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{'NECI-20220711_fix-cmake-print-summary.patch': 'e189f1b3991b28502dbd8285a04784e7e422d0a9e01e3f28025d0458b479af2d'},
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]
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builddependencies = [
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('CMake', '3.23.1'),
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('Python', '3.10.4'),
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('SciPy-bundle', '2022.05'),
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]
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dependencies = [
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('HDF5', '1.12.2'),
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]
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# enable support for HDF5
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configopts = "-DENABLE_HDF5=ON"
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test_cmd = 'ctest'
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runtest = '-j'
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files_to_copy = ['bin', 'lib', (['modules'], 'include')]
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_binaries = ['dneci', 'kdneci', 'kmneci', 'kneci', 'mneci', 'neci']
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in _binaries] + ['lib/lib%s.a' % x for x in _binaries],
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'dirs': ['include'],
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}
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moduleclass = 'chem'
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