From c5e74fef329cbbc715d9087932bda146c8cdf269 Mon Sep 17 00:00:00 2001
From: "Nichols A. Romero" <naromero77@users.noreply.github.com>
Date: Fri, 27 Mar 2020 11:38:28 -0500
Subject: [PATCH] QMCPACK Update March 2020 - Part 2 (#15616)
* Add some comments explaining the choice of flag_handler.
* Fix QMCPACK install method.
* Add support for ppconvert. This requires a custom build method.
* Fix QMCPACK setup_run_environment. Nexus should be properly supported now.
* Cleaner way to check for intel-mkl in spec.
* Remove build method and use build_targets property instead.
* Additional fixed for install method. Effectively restoring the original install method.
* Add the missing backslash to fix directory names.
* Update var/spack/repos/builtin/packages/qmcpack/package.py
Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/qmcpack/package.py
Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>
* Update var/spack/repos/builtin/packages/qmcpack/package.py
Co-Authored-By: Adam J. Stewart <ajstewart426@gmail.com>
* Omit these conflicts on mkl variants for now, will hopefully be supportted with new concretizer in a couple of months.
Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com>
---
.../repos/builtin/packages/qmcpack/package.py | 88 ++++++++-----------
.../packages/quantum-espresso/package.py | 9 +-
2 files changed, 44 insertions(+), 53 deletions(-)
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py
index ba67282c0c..9484e8a169 100644
--- a/var/spack/repos/builtin/packages/qmcpack/package.py
+++ b/var/spack/repos/builtin/packages/qmcpack/package.py
@@ -59,6 +59,8 @@ class Qmcpack(CMakePackage, CudaPackage):
variant('afqmc', default=False,
description='Install with AFQMC support. NOTE that if used in '
'combination with CUDA, only AFQMC will have CUDA.')
+ variant('ppconvert', default=False,
+ description='Install with pseudopotential converter.')
# Notes about CUDA-centric peculiarities:
#
@@ -92,8 +94,9 @@ class Qmcpack(CMakePackage, CudaPackage):
conflicts('^openblas+ilp64',
msg='QMCPACK does not support OpenBLAS 64-bit integer variant')
- conflicts('^intel-mkl+ilp64',
- msg='QMCPACK does not support MKL 64-bit integer variant')
+ # Omitted for now due to concretizer bug
+ # conflicts('^intel-mkl+ilp64',
+ # msg='QMCPACK does not support MKL 64-bit integer variant')
# QMCPACK 3.6.0 or later requires support for C++14
compiler_warning = 'QMCPACK 3.6.0 or later requires a ' \
@@ -184,6 +187,8 @@ class Qmcpack(CMakePackage, CudaPackage):
patch_checksum = 'c066c79901a612cf8848135e0d544efb114534cca70b90bfccc8ed989d3d9dde'
patch(patch_url, sha256=patch_checksum, when='@3.1.0:3.3.0')
+ # the default flag_handler for Spack causes problems for QMCPACK
+ # https://spack.readthedocs.io/en/latest/packaging_guide.html#the-build-environment:
flag_handler = CMakePackage.build_system_flags
@when('@:3.7.0')
@@ -194,6 +199,15 @@ def patch(self):
'${LIBXML2_HOME}/lib $ENV{LIBXML2_HOME}/lib',
'CMake/FindLibxml2QMC.cmake')
+ @property
+ def build_targets(self):
+ spec = self.spec
+ targets = ['all']
+ if '+ppconvert' in spec:
+ targets.append('ppconvert')
+
+ return targets
+
def cmake_args(self):
spec = self.spec
args = []
@@ -323,32 +337,29 @@ def cmake_args(self):
# Next two environment variables were introduced in QMCPACK 3.5.0
# Prior to v3.5.0, these lines should be benign but CMake
# may issue a warning.
- if 'intel-mkl' in spec:
+ if '^mkl' in spec:
args.append('-DENABLE_MKL=1')
args.append('-DMKL_ROOT=%s' % env['MKLROOT'])
else:
args.append('-DENABLE_MKL=0')
+ # ppconvert is not build by default because it may exhibit numerical
+ # issues on some systems
+ if '+ppconvert' in spec:
+ args.append('-DBUILD_PPCONVERT=1')
+ else:
+ args.append('-DBUILD_PPCONVERT=0')
+
return args
- # QMCPACK 3.6.0 release and later has a functional 'make install',
- # the Spack 'def install' is retained for backwards compatiblity.
- # Note that the two install methods differ in their directory
- # structure. Additionally, we follow the recommendation on the Spack
- # website for defining the compilers to be the MPI compiler wrappers.
+ # QMCPACK needs custom install method for a couple of reasons:
+ # Firstly, wee follow the recommendation on the Spack website
+ # for defining the compilers variables to be the MPI compiler wrappers.
# https://spack.readthedocs.io/en/latest/packaging_guide.html#compiler-wrappers
- @when('@3.6.0:')
- def install(self, spec, prefix):
- if '+mpi' in spec:
- env['CC'] = spec['mpi'].mpicc
- env['CXX'] = spec['mpi'].mpicxx
- env['F77'] = spec['mpi'].mpif77
- env['FC'] = spec['mpi'].mpifc
-
- with working_dir(self.build_directory):
- make('install')
-
- @when('@:3.5.0')
+ #
+ # Note that 3.6.0 release and later has a functioning 'make install',
+ # but still does not install nexus, manual, etc. So, there is no compelling
+ # reason to use QMCPACK's built-in version at this time.
def install(self, spec, prefix):
if '+mpi' in spec:
env['CC'] = spec['mpi'].mpicc
@@ -356,46 +367,25 @@ def install(self, spec, prefix):
env['F77'] = spec['mpi'].mpif77
env['FC'] = spec['mpi'].mpifc
- # QMCPACK 'make install' does nothing, which causes
- # Spack to throw an error.
- #
- # This install method creates the top level directory
- # and copies the bin subdirectory into the appropriate
- # location. We do not copy include or lib at this time due
- # to technical difficulties in qmcpack itself.
-
+ # create top-level directory
mkdirp(prefix)
- # We assume cwd is self.stage.source_path
-
- # install manual
+ # We assume cwd is self.stage.source_path, then
+ # install manual, labs, and nexus
install_tree('manual', prefix.manual)
-
- # install nexus
+ install_tree('labs', prefix.labs)
install_tree('nexus', prefix.nexus)
+ # install binaries
with working_dir(self.build_directory):
- mkdirp(prefix)
-
- # install binaries
install_tree('bin', prefix.bin)
- # QMCPACK 3.6.0 install directory structure changed, thus there
- # thus are two version of the setup_run_environment method
- @when('@:3.5.0')
def setup_run_environment(self, env):
"""Set-up runtime environment for QMCPACK.
- Set PYTHONPATH for basic analysis scripts and for Nexus."""
- env.prepend_path('PYTHONPATH', self.prefix.nexus)
+ Set PATH and PYTHONPATH for basic analysis scripts for Nexus."""
- @when('@3.6.0:')
- def setup_run_environment(self, env):
- """Set-up runtime environment for QMCPACK.
- Set PYTHONPATH for basic analysis scripts and for Nexus. Binaries
- are in the 'prefix' directory instead of 'prefix.bin' which is
- not set by the default module environment"""
- env.prepend_path('PATH', self.prefix)
- env.prepend_path('PYTHONPATH', self.prefix)
+ env.prepend_path('PATH', self.prefix.nexus.bin)
+ env.prepend_path('PYTHONPATH', self.prefix.nexus.lib)
@run_after('build')
@on_package_attributes(run_tests=True)
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py
index 403a8a3082..52fb46c784 100644
--- a/var/spack/repos/builtin/packages/quantum-espresso/package.py
+++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py
@@ -76,11 +76,12 @@ class QuantumEspresso(Package):
patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
# Conflicts
+ # Omitted for now due to concretizer bug
# MKL with 64-bit integers not supported.
- conflicts(
- '^mkl+ilp64',
- msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
- )
+ # conflicts(
+ # '^mkl+ilp64',
+ # msg='Quantum ESPRESSO does not support MKL 64-bit integer variant'
+ # )
# We can't ask for scalapack or elpa if we don't want MPI
conflicts(
--
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