QMCPACK Update - Jan 2019 (#10252)

* Add warnings for existing conflicts. New versions of QMCPACK require a compiler with C++14 support.

* QMCPACK now requires a newer release of CMake.

* Switch QMCPACK to using FFTW-api provider.

* Relax dependencies on QMCPACK +da variant.

* Add QMCPACK 3.6.0 release.

* QMCPACK compiler-CUDA conflicts.

* QMCPACK fix typo in expressing conflict.

* Conditional needed since these variables are only used when FFTW is a dependency to QMCPACK.

* QMCPACK QE variant dependency was underspecified. Must include MPI as a hard dependency on QE.

* Update QMCPACK dependencies for HDF5, CMake and Boost.

* QMCPACK clean-up, more consistent use of spec vs. self.spec.

* Add support for collective I/O variant of QMCPACK.

* Update QMCPACK conflicts for QE and PHDF5 variants.

* Use built-in install method for QMCPACK starting with 3.6.0

* QMCPACK compiler C++14 conflicts were off by one version.

* QMCPACK package needs to setup_environment method.

* In support of PR#10252, get rid of slashes in string.

* Migrate these to the CUDA package and make a seperate PR.

* In support of PR#10252, get rid of join_path for nexus.

* In support of PR#10252, work around concretizer limitation.

* In support of PR#10252, convert to conditionals to if-else clauses for compactness.

* In support of PR#10252, get rid of extra space and new line in warning messages.

1 files changed, 98 insertions, 28 deletions

diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py
index 3d34344af3..b03db97727 100644
--- a/var/spack/repos/builtin/packages/qmcpack/package.py
+++ b/var/spack/repos/builtin/packages/qmcpack/package.py
@@ -22,6 +22,7 @@ class Qmcpack(CMakePackage):
     # can occasionally change.
     # NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack.
     version('develop')
+    version('3.6.0', tag='v3.6.0')
     version('3.5.0', tag='v3.5.0')
     version('3.4.0', tag='v3.4.0')
     version('3.3.0', tag='v3.3.0')
@@ -32,6 +33,7 @@ class Qmcpack(CMakePackage):
     # These defaults match those in the QMCPACK manual
     variant('debug', default=False, description='Build debug version')
     variant('mpi', default=True, description='Build with MPI support')
+    variant('phdf5', default=True, description='Build with parallel collective I/O')
     variant('cuda', default=False,
             description='Enable CUDA and GPU acceleration')
     variant('complex', default=False,
@@ -57,31 +59,70 @@ class Qmcpack(CMakePackage):
     # variant('+mixed', default=True, when='+cuda', description="...")
 
     # conflicts
-    conflicts('+soa', when='+cuda')
-    conflicts('^openblas+ilp64')
-    conflicts('^intel-mkl+ilp64')
+    conflicts(
+        '+phdf5',
+        when='~mpi',
+        msg='Parallel collective I/O requires MPI-enabled QMCPACK. ' \
+        'Please add "~phdf5" to the Spack install line for serial QMCPACK.'
+    )
+    conflicts(
+        '+qe',
+        when='~mpi',
+        msg='QMCPACK QE variant requires MPI due to limitation in QE build ' \
+        'system. Please add "~qe" to the Spack install line for serial ' \
+        'QMCPACK.'
+    )
+    conflicts(
+        '+soa',
+        when='+cuda',
+        msg='QMCPACK SOA variant does not exist for CUDA'
+    )
+    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'
+    )
+
+    # QMCPACK 3.6.0 or later requires support for C++14
+    compiler_warning = 'QMCPACK 3.6.0 or later requires a ' \
+                       'compiler with support for C++14'
+    conflicts('%gcc@:4', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%intel@:17', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%pgi@:17', when='@3.6.0:', msg=compiler_warning)
+    conflicts('%llvm@:3.4', when='@3.6.0:', msg=compiler_warning)
 
     # Dependencies match those in the QMCPACK manual.
     # FIXME: once concretizer can unite unconditional and conditional
-    # dependencies the some of the '~mpi' will not be necessary.
-    depends_on('cmake@3.4.3:', type='build')
-    depends_on('mpi', when='+mpi')
-    depends_on('libxml2')
-    depends_on('hdf5')
-    depends_on('hdf5+mpi', when='+mpi')
-    depends_on('hdf5~mpi', when='~mpi')
+    # dependencies, some of the '~mpi' variants below will not be necessary.
+    # Essential libraries
+    depends_on('cmake@3.4.3:', when='@:3.5.0', type='build')
+    depends_on('cmake@3.6.0:', when='@3.6.0:', type='build')
     depends_on('boost')
+    depends_on('boost@1.61.0:', when='@3.6.0:')
+    depends_on('libxml2')
+    depends_on('mpi', when='+mpi')
+    depends_on('cuda', when='+cuda')
+    # HDF5
+    depends_on('hdf5+hl+fortran', when='+qe')
+    depends_on('hdf5+hl+fortran+mpi', when='+qe+mpi')
+    depends_on('hdf5+hl+fortran~mpi', when='+qe~mpi')
+    depends_on('hdf5~hl~fortran', when='~qe')
+    depends_on('hdf5~hl~fortran+mpi', when='~qe+mpi')
+    depends_on('hdf5~hl~fortran~mpi', when='~qe~mpi')
+    # Math libraries
     depends_on('blas')
     depends_on('lapack')
-    depends_on('fftw')
-    depends_on('fftw+mpi', when='+mpi')
-    depends_on('fftw~mpi', when='~mpi')
-    depends_on('cuda', when='+cuda')
+    depends_on('fftw-api@3')
 
     # qmcpack data analysis tools
     # basic command line tool based on Python and NumPy
-    # blas and lapack patching fails often and so are disabled at this time
-    depends_on('py-numpy~blas~lapack', when='+da', type='run')
+    # It may be necesseary to disable the blas and lapack
+    # when building the 'py-numpy' package, but it should not be a hard
+    # dependency on the 'py-numpy~blas~lapack' variant
+    depends_on('py-numpy', when='+da', type='run')
 
     # GUI is optional for data anlysis
     # py-matplotlib leads to a long complex DAG for dependencies
@@ -93,7 +134,7 @@ class Qmcpack(CMakePackage):
     # Spack package
     patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff'
     patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13'
-    depends_on('quantum-espresso@6.3~elpa+hdf5',
+    depends_on('quantum-espresso@6.3~elpa+mpi+hdf5',
                patches=patch(patch_url, sha256=patch_checksum, when='+qe'),
                    when='+qe+mpi', type='run')
 
@@ -141,10 +182,11 @@ class Qmcpack(CMakePackage):
         args.append('-DLibxml2_INCLUDE_DIRS={0}'.format(xml2_prefix.include))
         args.append('-DLibxml2_LIBRARY_DIRS={0}'.format(xml2_prefix.lib))
 
-        fftw_prefix = spec['fftw'].prefix
-        args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
-        args.append('-DFFTW_INCLUDE_DIRS={0}'.format(fftw_prefix.include))
-        args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
+        if '^fftw@3:' in spec:
+            fftw_prefix = spec['fftw'].prefix
+            args.append('-DFFTW_HOME={0}'.format(fftw_prefix))
+            args.append('-DFFTW_INCLUDE_DIRS={0}'.format(fftw_prefix.include))
+            args.append('-DFFTW_LIBRARY_DIRS={0}'.format(fftw_prefix.lib))
 
         args.append('-DBOOST_ROOT={0}'.format(self.spec['boost'].prefix))
         args.append('-DHDF5_ROOT={0}'.format(self.spec['hdf5'].prefix))
@@ -152,13 +194,19 @@ class Qmcpack(CMakePackage):
         # Default is MPI, serial version is convenient for cases, e.g. laptops
         if '+mpi' in spec:
             args.append('-DQMC_MPI=1')
-        elif '~mpi' in spec:
+        else:
             args.append('-DQMC_MPI=0')
 
+        # Default is parallel collective I/O enabled
+        if '+phdf5' in spec:
+            args.append('-DENABLE_PHDF5=1')
+        else:
+            args.append('-DENABLE_PHDF5=0')
+
         # Default is real-valued single particle orbitals
         if '+complex' in spec:
             args.append('-DQMC_COMPLEX=1')
-        elif '~complex' in spec:
+        else:
             args.append('-DQMC_COMPLEX=0')
 
         # When '-DQMC_CUDA=1', CMake automatically sets:
@@ -169,13 +217,13 @@ class Qmcpack(CMakePackage):
 
         if '+cuda' in spec:
             args.append('-DQMC_CUDA=1')
-        elif '~cuda' in spec:
+        else:
             args.append('-DQMC_CUDA=0')
 
         # Mixed-precision versues double-precision CPU and GPU code
         if '+mixed' in spec:
             args.append('-DQMC_MIXED_PRECISION=1')
-        elif '~mixed' in spec:
+        else:
             args.append('-DQMC_MIXED_PRECISION=0')
 
         # New Structure-of-Array (SOA) code, much faster than default
@@ -183,13 +231,13 @@ class Qmcpack(CMakePackage):
         # No support for local atomic orbital basis.
         if '+soa' in spec:
             args.append('-DENABLE_SOA=1')
-        elif '~soa' in spec:
+        else:
             args.append('-DENABLE_SOA=0')
 
         # Manual Timers
         if '+timers' in spec:
             args.append('-DENABLE_TIMERS=1')
-        elif '~timers' in spec:
+        else:
             args.append('-DENABLE_TIMERS=0')
 
         # Proper detection of optimized BLAS and LAPACK.
@@ -209,7 +257,7 @@ class Qmcpack(CMakePackage):
         # get properly detected. Intel MKL requires special case due to
         # differences in Darwin vs. Linux $MKLROOT naming schemes. This section
         # of code is intentionally redundant for backwards compatibility.
-        if 'intel-mkl' in self.spec:
+        if 'intel-mkl' in spec:
             lapack_dir = format(join_path(env['MKLROOT'], 'include'))
             # Next two lines were introduced in QMCPACK 3.5.0 and later.
             # Prior to v3.5.0, these lines should be benign.
@@ -228,6 +276,11 @@ class Qmcpack(CMakePackage):
 
         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.
+    @when('@:3.5.0')
     def install(self, spec, prefix):
         """Make the install targets"""
 
@@ -255,6 +308,23 @@ class Qmcpack(CMakePackage):
             # install binaries
             install_tree('bin', prefix.bin)
 
+    # QMCPACK 3.6.0 install directory structure changed, thus there
+    # thus are two version of the setup_environment method
+    @when('@:3.5.0')
+    def setup_environment(self, spack_env, run_env):
+        """Set-up runtime environment for QMCPACK.
+        Set PYTHONPATH for basic analysis scripts and for Nexus."""
+        run_env.prepend_path('PYTHONPATH', self.prefix.nexus)
+
+    @when('@3.6.0:')
+    def setup_environment(self, spack_env, run_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"""
+        run_env.prepend_path('PATH', self.prefix)
+        run_env.prepend_path('PYTHONPATH', self.prefix)
+
     @run_after('build')
     @on_package_attributes(run_tests=True)
     def check(self):