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QMCPACK Update May 2020 (#16542)

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* Add naromero77 as a maintainer for QMCPACK Spack package.

* Add QMCPACK 3.9.2

* Remove QE-to-QMCPACK wave function converter from QMCPACK Spack package. Already been moved to QE Spack package.
This commit is contained in:
Nichols A. Romero 2020-05-09 13:05:11 -05:00 committed by GitHub
parent b668bde7ec
commit a868b1c756
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1 changed files with 2 additions and 23 deletions
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var/spack/repos/builtin/packages/qmcpack/package.py
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@ -14,7 +14,7 @@ class Qmcpack(CMakePackage, CudaPackage):
# Package information
homepage = "http://www.qmcpack.org/"
git = "https://github.com/QMCPACK/qmcpack.git"
maintainers = ['naromero77']
tags = ['ecp', 'ecp-apps']
# This download method is untrusted, and is not recommended by the
@ -22,6 +22,7 @@ class Qmcpack(CMakePackage, CudaPackage):
# can occasionally change.
# NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
version('develop')
version('3.9.2', tag='v3.9.2')
version('3.9.1', tag='v3.9.1')
version('3.9.0', tag='v3.9.0')
version('3.8.0', tag='v3.8.0')
@ -54,8 +55,6 @@ 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=False,
description='Install with patched Quantum Espresso 6.4.1')
variant('afqmc', default=False,
description='Install with AFQMC support. NOTE that if used in '
'combination with CUDA, only AFQMC will have CUDA.')
@ -85,12 +84,6 @@ class Qmcpack(CMakePackage, CudaPackage):
when='+cuda@:3.4.0',
msg='QMCPACK CUDA+SOA variant does not exist prior to v. 3.5.0.')
conflicts(
'+qe',
when='~mpi',
msg='Serial QMCPACK with serial QE converter not supported. '
'Configure in serial QE + serial HDF5 will not run correctly.')
conflicts('^openblas+ilp64',
msg='QMCPACK does not support OpenBLAS 64-bit integer variant')
@ -140,8 +133,6 @@ class Qmcpack(CMakePackage, CudaPackage):
# HDF5
depends_on('hdf5~mpi', when='~phdf5')
depends_on('hdf5+mpi', when='+phdf5')
depends_on('hdf5+hl+fortran~mpi', when='+qe~phdf5')
depends_on('hdf5+hl+fortran+mpi', when='+qe+phdf5')
# Math libraries
depends_on('blas')
@ -159,18 +150,6 @@ class Qmcpack(CMakePackage, CudaPackage):
# py-matplotlib leads to a long complex DAG for dependencies
depends_on('py-matplotlib', when='+gui', type='run')
# B-spline basis calculation require a patched version of
# 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~patch@6.4.1+mpi hdf5=parallel',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe+phdf5', type='run')
depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=serial',
patches=patch(patch_url, sha256=patch_checksum),
when='+qe~phdf5', type='run')
# Backport several patches from recent versions of QMCPACK
# The test_numerics unit test is broken prior to QMCPACK 3.3.0
patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/621.patch'