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quantum-espresso: add CMake and libxc variants (#27724)

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Ye Luo 2021-11-30 16:26:39 -06:00 committed by GitHub
parent bcaa87574d
commit 23206fa4b5
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1 changed files with 53 additions and 8 deletions
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var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -4,7 +4,7 @@
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
class QuantumEspresso(Package):
class QuantumEspresso(CMakePackage):
"""Quantum ESPRESSO is an integrated suite of Open-Source computer codes
for electronic-structure calculations and materials modeling at the
nanoscale. It is based on density-functional theory, plane waves, and
@ -15,7 +15,7 @@ class QuantumEspresso(Package):
url = 'https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.gz'
git = 'https://gitlab.com/QEF/q-e.git'
maintainers = ['naromero77']
maintainers = ['ye-luo']
version('develop', branch='develop')
version('6.8', sha256='654855c69864de7ece5ef2f2c0dea2d32698fe51192a8646b1555b0c57e033b2')
@ -48,10 +48,15 @@ class QuantumEspresso(Package):
destination='.'
)
variant('cmake', default=False, description='Builds via CMake')
conflicts('+cmake', when='@:6.7', msg='+cmake works since QE v6.8')
variant('mpi', default=True, description='Builds with mpi support')
variant('openmp', default=False, description='Enables openMP support')
variant('scalapack', default=True, description='Enables scalapack support')
variant('elpa', default=False, description='Uses elpa as an eigenvalue solver')
variant('libxc', default=False, description='Uses libxc')
conflicts('+libxc', when='~cmake', msg='Using libxc requires building with CMake')
# Support for HDF5 has been added starting in version 6.1.0 and is
# still experimental, therefore we default to False for the variant
@ -64,6 +69,7 @@ class QuantumEspresso(Package):
# http://epw.org.uk/Main/About
variant('epw', default=False,
description='Builds Electron-phonon Wannier executable')
conflicts('~epw', when='+cmake', msg='epw cannot be turned off when using CMake')
# Apply upstream patches by default. Variant useful for 3rd party
# patches which are incompatible with upstream patches
@ -80,21 +86,26 @@ class QuantumEspresso(Package):
description='Enables support for introducing environment effects '
'into atomistic first-principles simulations.'
'See http://quantum-environ.org/about.html')
conflicts('+environ', when='+cmake', msg='environ doesn\'t work with CMake')
# Dependencies
depends_on("cmake@3.14.0:", type="build", when='+cmake')
depends_on('blas')
depends_on('lapack')
depends_on('fftw-api@3')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack+mpi')
depends_on('elpa+openmp', when='+elpa+openmp')
depends_on('elpa~openmp', when='+elpa~openmp')
# CMake builds only support elpa without openmp
depends_on('elpa~openmp', when='+elpa+cmake')
depends_on('elpa+openmp', when='+elpa+openmp~cmake')
depends_on('elpa~openmp', when='+elpa~openmp~cmake')
# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
depends_on('hdf5', when='+qmcpack')
# TODO: enable building EPW when ~mpi
depends_on('mpi', when='+epw')
# TODO: enable building EPW when ~mpi and ~cmake
depends_on('mpi', when='+epw~cmake')
depends_on('libxc@5.1.2:', when='+libxc')
# CONFLICTS SECTION
# Omitted for now due to concretizer bug
@ -178,8 +189,8 @@ class QuantumEspresso(Package):
# Constraints may be relaxed as successful reports
# of different compiler+mpi combinations arrive
# TODO: enable building EPW when ~mpi
conflicts('+epw', when='~mpi', msg='EPW needs MPI')
# TODO: enable building EPW when ~mpi and ~cmake
conflicts('+epw', when='~mpi~cmake', msg='EPW needs MPI')
# EPW doesn't gets along well with OpenMPI 2.x.x
conflicts('+epw', when='^openmpi@2.0.0:2',
@ -205,6 +216,11 @@ class QuantumEspresso(Package):
conflicts('@6.5:', when='+environ',
msg='6.4.x is the latest QE series supported by Environ')
# 6.8
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.8.diff'
patch_checksum = '69f7fbd72aba810c35a0b034188e45bea8f9f11d3150c0715e1b3518d5c09248'
patch(patch_url, sha256=patch_checksum, when='@6.8+qmcpack')
# 6.7
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff'
patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
@ -297,7 +313,36 @@ class QuantumEspresso(Package):
# extlibs_makefile updated to work with fujitsu compilers
patch('fj-fox.patch', when='+patch %fj')
def cmake_args(self):
spec = self.spec
cmake_args = [
self.define_from_variant('QE_ENABLE_MPI', 'mpi'),
self.define_from_variant('QE_ENABLE_OPENMP', 'openmp'),
self.define_from_variant('QE_ENABLE_SCALAPACK', 'scalapack'),
self.define_from_variant('QE_ENABLE_ELPA', 'elpa'),
self.define_from_variant('QE_ENABLE_LIBXC', 'libxc'),
]
if not spec.satisfies('hdf5=none'):
cmake_args.append(self.define('QE_ENABLE_HDF5', True))
if '+qmcpack' in spec:
cmake_args.append(self.define('QE_ENABLE_PW2QMCPACK', True))
return cmake_args
@when("~cmake")
def cmake(self, spec, prefix):
print("Bypass cmake stage when building via configure")
@when("~cmake")
def build(self, spec, prefix):
print("Bypass build stage when building via configure")
@when("~cmake")
def install(self, spec, prefix):
print("Override install stage when building via configure")
prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
options = ['-prefix={0}'.format(prefix_path)]