Updated the cpmd recipe #27
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batatasfritas
commented
Dec 23, 2022
batatasfritas
commented
- Added FFTW support (improves by 10% on GCC)
- Added proper Intel support
- Added FFTW support (improves by 10% on GCC) - Added proper Intel support
nrichart
requested changes
Dec 23, 2022
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In addition to the remaks in the code, it seems that to get cpmd it is easier now
no need for manual_download
https://github.com/CPMD-code/CPMD
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| cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw'].include)) | ||
| cp.filter( | ||
| "LIBS='", | ||
| "LIBS='{0} ".format(spec['fftw'].libs.ld_flags) |
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Suggested change
| cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw'].include)) | |
| cp.filter( | |
| "LIBS='", | |
| "LIBS='{0} ".format(spec['fftw'].libs.ld_flags) | |
| cp.filter("FFLAGS='", "FFLAGS='-I{0}".format(spec['fftw-api'].include)) | |
| cp.filter( | |
| "LIBS='", | |
| "LIBS='{0} ".format(spec['fftw-api'].libs.ld_flags) |
| if spec.satisfies('%intel'): | ||
| cp.filter('CPP=', 'CPP=/lib/cpp -P -traditional') | ||
| #cp.filter("CPPFLAGS='-D__Linux", "CPPFLAGS='-D__Linux -DLINUX_IFC") | ||
| cp.filter("-D__HAS_FFT_DEFAULT", "-D__HAS_FFT_FFTW3") |
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Suggested change
| cp.filter("-D__HAS_FFT_DEFAULT", "-D__HAS_FFT_FFTW3") |
It should be handled by the variant test higher
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| if spec.satisfies('%gcc'): | ||
| cbase = 'LINUX-GFORTRAN' | ||
| elif spec.satisfies('%intel'): | ||
| cbase = 'LINUX-INTEL' |
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| if spec.satisfies('%gcc'): | |
| cbase = 'LINUX-GFORTRAN' | |
| elif spec.satisfies('%intel'): | |
| cbase = 'LINUX-INTEL' | |
| cbase = 'LINUX-GFORTRAN' | |
| if spec.satisfies('%intel'): | |
| cbase = 'LINUX-INTEL' |
Other why it will fail with any other compiler
If it should fail the conflicts() lines are missing
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| if not spec.satisfies('^mkl'): | ||
| cp.filter( | ||
| 'LIBS=.+', | ||
| "LIBS='{0}'".format(spec['lapack'].libs.ld_flags) | ||
| ) |
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This should work for intel-mkl also no ?
In which case it is already above other why the test can be combined with the previous one line 79
if not spec.satisfies('%intel') or not spec.satisfies('^mkl'):
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