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new file: d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb modified: d/DFTB+/DFTB+-21.1-intel-2020b-Python-3.8.6-karolina.eb modified: d/DFTB+/DFTB+-21.2-intel-2020b-TB.eb new file: f/Forge/Forge-23.0.2.eb new file: l/LAPACK/LAPACK-3.10.0-GCC-12.2.0.eb modified: p/PyTorch/PyTorch-1.11.0-fosscuda-2020b.eb modified: v/VASP/VASP-6.2.0-intel-2020b.eb new file: v/VASP/VASP-6.4.2-intel-2022b-DFT-D4.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2022b-serial.eb
47 lines
1.3 KiB
Plaintext
47 lines
1.3 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'MesonNinja'
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name = 'DFT-D4'
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version = '3.6.0'
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versionsuffix = '-Python-%(pyver)s'
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homepage = 'https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4'
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description = """Generally Applicable Atomic-Charge Dependent London Dispersion Correction."""
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toolchain = {'name': 'intel', 'version': '2022b'}
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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', 'pic': True}
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else:
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toolchainopts = {'usempi': True, 'pic': True}
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source_urls = ['https://github.com/dftd4/dftd4/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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patches = ['DFT-D4-3.2.0-remove_module_id.patch']
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checksums = [
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'0e3e8d5f9e9e5414b9979967c074c953706053832e551d922c27599e7324bace', # v3.6.0.tar.gz
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'8c3c81338cb57972580e4cf3db307aa2e44b8b3f6d1ba7ae24fa9d807490a93b', # DFT-D4-3.2.0-remove_module_id.patch
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]
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builddependencies = [
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('Ninja', '1.11.1'),
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('Meson', '0.64.0'),
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]
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dependencies = [
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('Python', '3.10.8'),
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]
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configopts = '-Dpython=true -Dfortran_link_args=-qopenmp -Dapi_v2=true'
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sanity_check_paths = {
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'files': ['bin/dftd4', 'lib/libdftd4.a', 'lib/libdftd4.%s' % SHLIB_EXT, 'include/dftd4.mod'],
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'dirs': [],
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}
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sanity_check_commands = ["dftd4 --version"]
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moduleclass = 'chem'
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