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99d75d045f
new file: d/dotNET-Core-SDK/dotNET-Core-SDK-2.2.101.eb new file: e/ELPA/ELPA-2016.11.001.pre-intel-2017a.eb new file: e/ELPA/ELPA-2017.11.001-intel-2017a.eb new file: h/HDF5/HDF5-1.10.2-intel-2017a.eb new file: l/libxc/libxc-4.2.3-intel-2017a.eb new file: p/phonopy/phonopy-1.14.2-Py-3.6.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old modified: q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch new file: q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb
59 lines
2.1 KiB
Plaintext
59 lines
2.1 KiB
Plaintext
# IT4Innovations
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name = 'QuantumESPRESSO'
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version = '6.3'
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homepage = 'https://www.quantum-espresso.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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"""
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toolchain = {'name': 'intel', 'version': '2017a'}
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toolchainopts = {'usempi': True, 'openmp': True}
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# major part of this list was determined from espresso/install/plugins_list
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# - There is currently no plumed version that works for QME 6.3
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# - Yambo is better to install outside of QM-E, there are problems
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# building it with openmp turned on and the intel toolchain and there is
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# no added benefit to build it inside QM-E
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# - Want is never installed in bin/ (since it first shows up in 4.2) so
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# don't bother building it here.
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source_urls = [
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'https://github.com/QEF/q-e/releases/download/qe-%(version)s/',
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'https://github.com/dceresoli/qe-gipaw/archive/',
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'http://www.wannier.org/code/', # wannier90-2.1.0.tar.gz
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]
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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'},
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'wannier90-2.1.0.tar.gz',
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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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checksums = [
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'5d15f7cbb30ccb2e2e6722bc1cdf10a3aae909ae786654b0990068ed1846ad65', # qe-6.3.tar.gz
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'090edfcc186047a12c596ec13fdb29c187ab33d91a44c08371f23e779bb15f1e', # qe-gipaw-6.3.tar.gz
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'ee90108d4bc4aa6a1cf16d72abebcb3087cf6c1007d22dda269eb7e7076bddca', # wannier90-2.1.0.tar.gz
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# QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch
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'714fef8be920a5a7c6afe81a7364978c00d76d6d39f79b8b18862c1598ea6af3',
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]
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dependencies = [
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('HDF5', '1.10.2'),
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('ELPA', '2016.11.001.pre'),
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('libxc', '4.2.3'),
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]
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# The third party packages should be installed separately and added as
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# dependencies. The exception is w90, which is force built, and gipaw
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# which depends on qe source
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buildopts = 'all gwl xspectra couple epw gipaw w90'
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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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