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QE+QMCPACK Converter Update February 2020 (#15135)

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* Add a variant to QE that suppresses upstream patching. Need in order to do ddependency patching.

* QE variant fails to build often. Set default variant to False as a user friendly change.

* QMCPACK converter patch collides with internal QE patches. Deactivate internal patches when performing dependency patching.

* Clearer description of QE patch variant that is also flake8 compliant.
This commit is contained in:
Nichols A. Romero
2020-02-21 12:11:35 -06:00
committed by GitHub
parent 08b5264607
commit 065cbf1bbe
2 changed files with 14 additions and 8 deletions
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6
var/spack/repos/builtin/packages/qmcpack/package.py
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@@ -55,7 +55,7 @@ class Qmcpack(CMakePackage, CudaPackage):
description='Install with support for basic data analysis tools')
variant('gui', default=False,
description='Install with Matplotlib (long installation time)')
variant('qe', default=True,
variant('qe', default=False,
description='Install with patched Quantum Espresso 6.4.1')
# cuda variant implies mixed precision variant by default, but there is
@@ -145,11 +145,11 @@ class Qmcpack(CMakePackage, CudaPackage):
# Quantum Espresso 6.4.1 (see QMCPACK manual)
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
depends_on('quantum-espresso@6.4.1+mpi hdf5=parallel',
depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=parallel',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe+phdf5', type='run')
depends_on('quantum-espresso@6.4.1+mpi hdf5=serial',
depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=serial',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe~phdf5', type='run')

16
var/spack/repos/builtin/packages/quantum-espresso/package.py
View File

@@ -51,6 +51,12 @@ class QuantumEspresso(Package):
variant('epw', default=False,
description='Builds Electron-phonon Wannier executable')
# Apply internal patches by default. May need to be set to to False
# for 3rd party dependency patching
desc = 'Apply internal patches. May need to be set to False for'
desc = desc + ' dependency patching'
variant('patch', default=True, description=desc)
# Dependencies
depends_on('blas')
depends_on('lapack')
@@ -66,8 +72,8 @@ class QuantumEspresso(Package):
# TODO: enable building EPW when ~mpi
depends_on('mpi', when='+epw')
patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.004')
patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.003')
patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.004')
patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
# Conflicts
# MKL with 64-bit integers not supported.
@@ -149,19 +155,19 @@ class QuantumEspresso(Package):
# There may still be problems on Mac with MKL detection
patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff',
sha256='bc8c5b8523156cee002d97dab42a5976dffae20605da485a427b902a236d7e6b',
when='@6.3:6.3.0')
when='+patch@6.3:6.3.0')
# QE 6.3 `make install` broken and a patch must be applied
patch('https://gitlab.com/QEF/q-e/commit/88e6558646dbbcfcafa5f3fa758217f6062ab91c.diff',
sha256='b776890d008e16cca28c31299c62f47de0ba606b900b17cbc27c041f45e564ca',
when='@6.3:6.3.0')
when='+patch@6.3:6.3.0')
# QE 6.4.1 patch to work around configure issues that only appear in the
# Spack environment. We now are able to support:
# `spack install qe~mpi~scalapack hdf5=serial`
patch('https://gitlab.com/QEF/q-e/commit/5fb1195b0844e1052b7601f18ab5c700f9cbe648.diff',
sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
when='@6.4.1:6.5.0')
when='+patch@6.4.1:6.5.0')
def install(self, spec, prefix):