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new file: d/DFTB+/DFTB+-21.2-intel-2020b.eb

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deleted:    d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb
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Lukas Krupcik 2022-01-05 10:05:39 +01:00
parent eca273f72b
commit a5da52569c
1 changed files with 8 additions and 9 deletions
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d/DFTB+/DFTB+-21.2-intel-2020b-Python-3.8.6.eb → d/DFTB+/DFTB+-21.2-intel-2020b.eb
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@ -5,7 +5,7 @@ easyblock = 'CMakeMake'
name = 'DFTB+' name = 'DFTB+'
version = '21.2' version = '21.2'
versionsuffix = '-Python-%(pyver)s' #versionsuffix = '-Python-%(pyver)s'
homepage = 'https://www.dftb-plus.info' homepage = 'https://www.dftb-plus.info'
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package. description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
@ -50,14 +50,14 @@ builddependencies = [
] ]
dependencies = [ dependencies = [
('Python', '3.8.6'), # ('Python', '3.8.6'),
('SciPy-bundle', '2020.11'), # ('SciPy-bundle', '2020.11'),
('arpack-ng', '3.8.0'), ('arpack-ng', '3.8.0'),
('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')), ('dftd3-lib', '0.9.2', '', ('GCC', '10.2.0')),
] ]
# Link to Arpack # Link to Arpack
local_makeopts = ' WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1' local_makeopts = ' WITH_MPI=1 WITH_ARPACK=1 ARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" ARPACK_NEEDS_LAPACK=1'
# Use DFTD3 from EB # Use DFTD3 from EB
local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"' local_makeopts += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"' local_makeopts += ' DFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
@ -69,13 +69,12 @@ buildopts = local_makeopts
installopts = 'INSTALLDIR="%(installdir)s"' installopts = 'INSTALLDIR="%(installdir)s"'
sanity_check_paths = { sanity_check_paths = {
'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube', 'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']], 'dirs': []
'dirs': ['lib/python%(pyshortver)s/site-packages']
} }
sanity_check_commands = [('python', '-c "import dptools"')] #sanity_check_commands = [('python', '-c "import dptools"')]
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'} #modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
moduleclass = 'phys' moduleclass = 'phys'