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5af5622833
modified: f/fontconfig/fontconfig-2.13.0-libpng-1.6.34.eb modified: g/gnuplot/gnuplot-5.2.4-GCC-6.3.0-2.27.eb modified: h/HDF5/HDF5-1.8.17-intel-2017a.eb modified: o/OpenMPI/OpenMPI-3.0.0-GCC-6.3.0-2.27.eb modified: q/Qt/Qt-4.8.7.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch modified: r/Ruby/Ruby-2.4.2.eb
42 lines
1.4 KiB
Plaintext
42 lines
1.4 KiB
Plaintext
# IT4Innovations
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name = 'QuantumESPRESSO'
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version = '6.3'
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homepage = 'http://www.pwscf.org/'
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description = """Quantum ESPRESSO is an integrated suite of computer codes
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for electronic-structure calculations and materials modeling at the nanoscale.
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It is based on density-functional theory, plane waves, and pseudopotentials
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(both norm-conserving and ultrasoft)."""
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toolchain = {'name': 'intel', 'version': '2017a'}
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toolchainopts = {'usempi': True, 'openmp': True}
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sources = [
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'qe-%(version)s.tar.gz',
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{'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz', 'source_urls': ['https://github.com/dceresoli/qe-gipaw/archive/']},
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{'filename': 'wannier90-2.1.0.tar.gz', 'source_urls': ['http://www.wannier.org/code/']},
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]
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# The old qe-forge archive doesn't exist any longer.
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# This easyconfig is for those who have the old qe-forge tar file downloaded.
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# The qe tar file from github for 6.2 has a different top level directory name
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# than the old qe-forge tarfile did and the easyblock expects the old name.
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# Old download was
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# wget http://qe-forge.org/gf/download/frsrelease/244/1114/qe-6.2.tar.gz
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source_urls = [
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'https://github.com/QEF/q-e/archive/', # qe
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]
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patches = [
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'%(name)s-%(version)s_drop_LIBS_before_configure_of_fox.patch',
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]
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buildopts = 'all w90 gipaw xspectra pwall ph epw'
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# parallel build tends to fail
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parallel = 1
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moduleclass = 'chem'
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