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Add support for KIM package in LAMMPS (#21638)

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Ryan S. Elliott 2021-02-11 20:10:45 -06:00 committed by GitHub
parent 58b9c6dadd
commit f92580240e
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1 changed files with 5 additions and 0 deletions
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5
var/spack/repos/builtin/packages/lammps/package.py
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@ -87,6 +87,8 @@ def url_for_version(self, version):
description='Build with png support') description='Build with png support')
variant('ffmpeg', default=True, variant('ffmpeg', default=True,
description='Build with ffmpeg support') description='Build with ffmpeg support')
variant('kim', default=True,
description='Build with KIM support')
variant('openmp', default=True, description='Build with OpenMP') variant('openmp', default=True, description='Build with OpenMP')
variant('opencl', default=False, description='Build with OpenCL') variant('opencl', default=False, description='Build with OpenCL')
variant('exceptions', default=False, variant('exceptions', default=False,
@ -114,6 +116,7 @@ def url_for_version(self, version):
depends_on('mpi', when='+user-h5md') depends_on('mpi', when='+user-h5md')
depends_on('hdf5', when='+user-h5md') depends_on('hdf5', when='+user-h5md')
depends_on('jpeg', when='+jpeg') depends_on('jpeg', when='+jpeg')
depends_on('kim-api', when='+kim')
depends_on('libpng', when='+png') depends_on('libpng', when='+png')
depends_on('ffmpeg', when='+ffmpeg') depends_on('ffmpeg', when='+ffmpeg')
depends_on('kokkos+deprecated_code+shared@3.0', when='@20200303+kokkos') depends_on('kokkos+deprecated_code+shared@3.0', when='@20200303+kokkos')
@ -205,6 +208,8 @@ def cmake_args(self):
args.append('{0}=ON'.format(opt)) args.append('{0}=ON'.format(opt))
else: else:
args.append('{0}=OFF'.format(opt)) args.append('{0}=OFF'.format(opt))
if '+kim' in spec:
args.append('-DPKG_KIM=ON')
if '+kspace' in spec: if '+kspace' in spec:
if '^fftw' in spec: if '^fftw' in spec:
args.append('-DFFT=FFTW3') args.append('-DFFT=FFTW3')