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update WIEN2k easyblock for v23.2 #3035

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merged 1 commit into from
Jan 9, 2024
Merged

update WIEN2k easyblock for v23.2 #3035

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5 changes: 5 additions & 0 deletions easybuild/easyblocks/w/wien2k.py
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Original file line number Diff line number Diff line change
Expand Up @@ -248,6 +248,9 @@ def configure_step(self):
libxcquestion4 = 'Please enter the lib-directory of your LIBXC-installation (usually lib or lib64)!:'
libxcquestion5 = 'LIBXC (usually not needed, ONLY for experts who want to play with different DFT options. '
libxcquestion5 += 'It must have been installed before)? (y,N):'
libxcquestion6 = 'Would you like to use LIBXC (needed ONLY for self-consistent gKS mGGA calculations, '
libxcquestion6 += 'for the stress tensor and experts who want to play with different DFT options. '
libxcquestion6 += 'It must have been installed before)? (y,N):'

if libxcroot:
qanda.update({
Expand All @@ -256,11 +259,13 @@ def configure_step(self):
libxcquestion3: libxcroot,
libxcquestion4: 'lib',
libxcquestion5: 'y',
libxcquestion6: 'y',
})
else:
qanda.update({
libxcquestion1: 'N',
libxcquestion5: 'N',
libxcquestion6: 'N',
})

if LooseVersion(self.version) >= LooseVersion("17"):
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