From 860c54335dab3c766b2f692e77941b7dce28ab8e Mon Sep 17 00:00:00 2001 From: "Nichols A. Romero" Date: Sun, 3 May 2020 15:53:01 -0500 Subject: QE-to-QMCPACK wave function converter relocation + some bug fixes (#16422) * Revise description of patch variant. * Add qmcpack variant. Apply QE-to-QMCPACK wave function converter patch. * Clean-up, document, and re-organize. * ELPA patches did not nead when=`+patch` variant. * Need to be more precise here with QE version numbers. * satisfies seems to be necessary here in order to get correct behaviour. * Buglet with zlib link line. * Update var/spack/repos/builtin/packages/quantum-espresso/package.py Co-authored-by: Adam J. Stewart * Update var/spack/repos/builtin/packages/quantum-espresso/package.py Co-authored-by: Adam J. Stewart * Fix for QE-to-QMCPACK wave function converter w.r.t. QE 6.3. Also adjust comments to reflect changes in code. Co-authored-by: Adam J. Stewart --- .../builtin/packages/quantum-espresso/package.py | 89 ++++++++++++++++++---- 1 file changed, 74 insertions(+), 15 deletions(-) (limited to 'var') diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 52fb46c784..59f5c33f3d 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -51,12 +51,17 @@ 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' + # Apply upstream patches by default. Variant useful for 3rd party + # patches which are incompatible with upstream patches + desc = 'Apply recommended upstream patches. May need to be set ' + desc = desc + 'to False for third party patches or plugins' variant('patch', default=True, description=desc) + # QMCPACK converter patch + # https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso + variant('qmcpack', default=False, + description='Build QE-to-QMCPACK wave function converter') + # Dependencies depends_on('blas') depends_on('lapack') @@ -68,14 +73,11 @@ class QuantumEspresso(Package): # 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') - 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 + # CONFLICTS SECTION # Omitted for now due to concretizer bug # MKL with 64-bit integers not supported. # conflicts( @@ -126,6 +128,27 @@ class QuantumEspresso(Package): # folder QE expects as a link, we issue a conflict here. conflicts('+elpa', when='@:5.4.0') + # Some QMCPACK converters only without internal patches. HDF5 + # is a hard requirement. Need to do two HDF5 cases explicitly + # since Spack lacks support for expressing NOT operation. + conflicts( + '@6.4+patch', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter requires ' + 'deactivatation of upstream patches' + ) + conflicts( + 'hdf5=serial', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter only ' + 'supported with parallel HDF5' + ) + conflicts( + 'hdf5=none', + when='+qmcpack', + msg='QE-to-QMCPACK wave function converter requires HDF5' + ) + # The first version of Q-E to feature integrated EPW is 6.0.0, # as per http://epw.org.uk/Main/DownloadAndInstall . # Complain if trying to install a version older than this. @@ -147,11 +170,33 @@ class QuantumEspresso(Package): conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12', msg='PGI+OpenMPI version combo incompatible with EPW') - # Spurious problems running in parallel the Makefile - # generated by the configure - parallel = False - - # QE upstream patches + # PATCHES SECTION + # THIRD-PARTY PATCHES + # NOTE: *SOME* third-party patches will require deactivation of + # upstream patches using `~patch` variant + + # QMCPACK converter patches for QE 6.4.1, 6.4, and 6.3 + conflicts('@:6.2,6.5:', when='+qmcpack', + msg='QMCPACK converter NOT available for this version of QE') + + # 6.4.1 + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff' + patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2' + patch(patch_url, sha256=patch_checksum, when='@6.4.1+qmcpack') + # 6.4 + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff' + patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994' + patch(patch_url, sha256=patch_checksum, when='@6.4:6.4.0+qmcpack') + # 6.3 + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff' + patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13' + patch(patch_url, sha256=patch_checksum, when='@6.3+qmcpack') + + # ELPA + 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') + + # QE UPSTREAM PATCHES # QE 6.3 requires multiple patches to fix MKL detection # There may still be problems on Mac with MKL detection patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff', @@ -170,6 +215,10 @@ class QuantumEspresso(Package): sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f', when='+patch@6.4.1:6.5.0') + # Spurious problems running in parallel the Makefile + # generated by the configure + parallel = False + def install(self, spec, prefix): prefix_path = prefix.bin if '@:5.4.0' in spec else prefix @@ -268,7 +317,7 @@ class QuantumEspresso(Package): if spec.variants['hdf5'].value != 'none': options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix)) - if '@6.4.1' or '@6.5' in spec: + if spec.satisfies('@6.4.1,6.5'): options.extend([ '--with-hdf5-include={0}'.format( spec['hdf5'].headers.directories[0] @@ -280,6 +329,16 @@ class QuantumEspresso(Package): configure(*options) + # Filter file must be applied after configure executes + # QE 6.4.0 to QE 6.4 have `-L` missing in front of zlib library + if spec.variants['hdf5'].value != 'none': + if spec.satisfies('@6.1.0:6.4.0'): + make_inc = join_path(self.stage.source_path, 'make.inc') + zlib_libs = spec['zlib'].prefix.lib + ' -lz' + filter_file( + zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc + ) + if '+epw' in spec: make('all', 'epw') else: -- cgit v1.2.3-60-g2f50