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updated relion package for new versions (#21155)

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* updated relion for new versions

* Switched to checksum versions

* Enabled spack tracking for MKL and TBB when CPU optimizations are enabled

* Added variants to control MKL FFT and Ppatent feature

* Replaced tags with sha256 for older versions an and switched to virtual packages
This commit is contained in:
Evan Bollig 2021-01-20 13:53:59 -06:00 committed by GitHub
parent 28c0f20214
commit 2d9e36c4f0
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1 changed files with 12 additions and 8 deletions
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var/spack/repos/builtin/packages/relion/package.py
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@ -14,15 +14,14 @@ class Relion(CMakePackage, CudaPackage):
homepage = "http://http://www2.mrc-lmb.cam.ac.uk/relion"
git = "https://github.com/3dem/relion.git"
url = "https://github.com/3dem/relion/archive/3.1.0.zip"
# 3.1 is beta but referenced in published papers
# prefer stable 3.0 until no longer beta
version('3.1_beta', branch='ver3.1')
version('3.1.1', sha256='63e9b77e1ba9ec239375020ad6ff631424d1a5803cba5c608c09fd44d20b1618')
version('3.1.0', sha256='8a7e751fa6ebcdf9f36046499b3d88e170c4da86d5ff9ad1914b5f3d178867a8')
# 3.0.8 latest release in 3.0 branch
# prefer for now
version('3.0.8', tag='3.0.8', preferred=True)
version('3.0.7', tag='3.0.7')
version('3.0.8', sha256='18cdd58e3a612d32413eb37e473fe8fbf06262d2ed72e42da20356f459260973')
version('3.0.7', sha256='a6d37248fc4d0bfc18f4badb7986dc1b6d6849baa2128b0b4dade13cb6991a99')
# relion master contains development code
# contains 3.0 branch code
@ -40,15 +39,19 @@ class Relion(CMakePackage, CudaPackage):
description='The build type to build',
values=('Debug', 'Release', 'RelWithDebInfo',
'Profiling', 'Benchmarking'))
variant('mklfft', default=True, description='Use MKL rather than FFTW for FFT')
variant('allow_ctf_in_sagd', default=True, description='Allow CTF-modulation in SAGD, as specified in Claim 1 of patent US10,282,513B2')
depends_on('mpi')
depends_on('cmake@3:', type='build')
depends_on('fftw precision=float,double')
depends_on('fftw precision=float,double', when='~mklfft')
depends_on('fltk', when='+gui')
depends_on('libtiff')
depends_on('cuda', when='+cuda')
depends_on('cuda@9:', when='@3: +cuda')
depends_on('tbb', when='~cuda')
depends_on('mkl', when='~cuda +mklfft')
def cmake_args(self):
@ -60,6 +63,7 @@ def cmake_args(self):
'-DGUI=%s' % ('+gui' in self.spec),
'-DDoublePrec_CPU=%s' % ('+double' in self.spec),
'-DDoublePrec_GPU=%s' % ('+double-gpu' in self.spec),
'-DALLOW_CTF_IN_SAGD=%s' % ('+allow_ctf_in_sagd' in self.spec),
]
if '+cuda' in self.spec:
@ -73,7 +77,7 @@ def cmake_args(self):
# these new values were added in relion 3
# do not seem to cause problems with < 3
else:
args += ['-DMKLFFT=ON', '-DFORCE_OWN_TBB=ON', '-DALTCPU=ON']
args += ['-DMKLFFT=%s' % ('+mklfft' in self.spec), '-DALTCPU=ON']
return args