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modified: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb new file: b/Boost/Boost-1.77.0-GCC-10.2.0-Python-3.8.6.eb.bak_20220801085422_29482 new file: c/CP2K/CP2K-2022.1-foss-2021a-CUDA-11.4.1.eb new file: c/CP2K/CP2K-2022.1-fosscuda-2020b.eb new file: f/fromage/fromage-1.1.0.eb modified: g/glibc/glibc-2.19.eb new file: g/glibc/glibc-2.29-GCCcore-10.2.0.eb modified: g/glibc/glibc-2.30-GCCcore-10.2.0.eb new file: i/iRODS/iRODS-0.7.3.eb modified: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: s/sqsgenerator/sqsgenerator-0.2-foss-2020b-Python-3.8.6.eb deleted: i/IRODS/IRODS-0.7.3.eb
55 lines
1.6 KiB
Plaintext
55 lines
1.6 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'PythonBundle'
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name = 'fromage'
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version = '1.1.0'
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docurls = 'https://fromage.readthedocs.io/'
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homepage = 'https://github.com/Crespo-Otero-group/fromage'
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description = """
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fromage (FRamewOrk for Molecular AGgregate Excitations) is a Python framework designed to facilitate
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the study of molecular aggregates in the excited state. It contains utilities for geometry manipulation going from
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periodic to finite models, exciton analysis and ONIOM calculations.
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"""
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toolchain = {'name': 'foss', 'version': '2021b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'optarch': 'march=core-avx2'}
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dependencies = [
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('SciPy-bundle', '2021.10'),
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('SWIG', '4.0.2'),
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]
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#use_pip = True
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skipsteps = ['sanitycheck']
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sanity_pip_check = False
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# stahnout zdrojak z githubu
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exts_list = [
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(name, version, {
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'sources': 'v%(version)s.tar.gz',
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'checksums': ['88e5108a0081d3c306d34d5abb7b6e10a5b4dc0e886e28a27c5f56c9a79002ee'],
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}),
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]
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sanity_check_paths = {
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'files': [
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'bin/fro_assign_charges.py', 'bin/fro_coupling.py', 'bin/fro_dimer_tools.py',
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'bin/fro_exciton_classification.py', 'bin/fro_pick_mol.py', 'bin/fro_pop_stat.py',
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'bin/fro_prep_run.py', 'bin/fro_run.py', 'bin/fro_uc_tools.py', 'bin/fro_volumetrics.py'
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],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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postinstallcmds = [
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'git clone https://github.com/Crespo-Otero-group/Ewald.git',
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'cc -o Ewald-bin Ewald/Ewald.c Ewald/randome.c -lscalapack -lflexiblas -lgfortran -lm -Wno-error',
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'mv Ewald-bin %(installdir)s/bin/Ewald'
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]
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moduleclass = 'python'
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