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lammps package: added fftw_precision variant (#31459)

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Marco De La Pierre 2022-07-12 22:14:58 +08:00 committed by GitHub
parent c8931e390a
commit ff67e10f60
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1 changed files with 12 additions and 6 deletions
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18
var/spack/repos/builtin/packages/lammps/package.py
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@ -144,6 +144,9 @@ def url_for_version(self, version):
'64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)',
values=('smallbig', 'bigbig', 'smallsmall'), multi=False
)
variant('fftw_precision', default='double', when='+kspace',
description='Select FFTW precision (used by Kspace)',
values=('single', 'double'), multi=False)
depends_on('mpi', when='+mpi')
depends_on('mpi', when='+mpiio')
@ -567,20 +570,23 @@ def cmake_args(self):
if '+kim' in spec:
args.append('-DPKG_KIM=ON')
if '+kspace' in spec:
# If FFTW3 is selected, then CMake will try to detect, if threaded
# FFTW libraries are available and enable them by default.
if '^fftw' in spec:
args.append('-DFFT=FFTW3')
if '^mkl' in spec:
args.append('-DFFT=MKL')
if '^amdfftw' in spec:
# If FFTW3 is selected, then CMake will try to detect, if threaded
# FFTW libraries are available and enable them by default.
args.append(self.define('FFT', 'FFTW3'))
# Using the -DFFT_SINGLE setting trades off a little accuracy
# for reduced memory use and parallel communication costs
# for transposing 3d FFT data.
args.append(self.define('FFT_SINGLE', True))
if '^cray-fftw' in spec:
args.append('-DFFT=FFTW3')
# Using the -DFFT_SINGLE setting trades off a little accuracy
# for reduced memory use and parallel communication costs
# for transposing 3d FFT data.
if spec.satisfies('fftw_precision=single'):
args.append('-DFFT_SINGLE=True')
else:
args.append('-DFFT_SINGLE=False')
if '+kokkos' in spec:
args.append('-DEXTERNAL_KOKKOS=ON')