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 <ajstewart426@gmail.com> * Update var/spack/repos/builtin/packages/quantum-espresso/package.py Co-authored-by: Adam J. Stewart <ajstewart426@gmail.com> * 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 <ajstewart426@gmail.com>
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Nichols A. Romero
GitHub
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@ -51,12 +51,17 @@ class QuantumEspresso(Package):
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variant('epw', default=False,
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description='Builds Electron-phonon Wannier executable')
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# Apply internal patches by default. May need to be set to to False
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# for 3rd party dependency patching
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desc = 'Apply internal patches. May need to be set to False for'
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desc = desc + ' dependency patching'
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# Apply upstream patches by default. Variant useful for 3rd party
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# patches which are incompatible with upstream patches
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desc = 'Apply recommended upstream patches. May need to be set '
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desc = desc + 'to False for third party patches or plugins'
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variant('patch', default=True, description=desc)
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# QMCPACK converter patch
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# https://github.com/QMCPACK/qmcpack/tree/develop/external_codes/quantum_espresso
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variant('qmcpack', default=False,
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description='Build QE-to-QMCPACK wave function converter')
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# Dependencies
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depends_on('blas')
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depends_on('lapack')
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@ -68,14 +73,11 @@ class QuantumEspresso(Package):
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# Versions of HDF5 prior to 1.8.16 lead to QE runtime errors
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depends_on('hdf5@1.8.16:+fortran+hl+mpi', when='hdf5=parallel')
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depends_on('hdf5@1.8.16:+fortran+hl~mpi', when='hdf5=serial')
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depends_on('hdf5', when='+qmcpack')
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# TODO: enable building EPW when ~mpi
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depends_on('mpi', when='+epw')
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patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1.0:+patch+elpa ^elpa@2016.05.003')
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# Conflicts
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# CONFLICTS SECTION
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# Omitted for now due to concretizer bug
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# MKL with 64-bit integers not supported.
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# conflicts(
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@ -126,6 +128,27 @@ class QuantumEspresso(Package):
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# folder QE expects as a link, we issue a conflict here.
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conflicts('+elpa', when='@:5.4.0')
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# Some QMCPACK converters only without internal patches. HDF5
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# is a hard requirement. Need to do two HDF5 cases explicitly
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# since Spack lacks support for expressing NOT operation.
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conflicts(
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'@6.4+patch',
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when='+qmcpack',
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msg='QE-to-QMCPACK wave function converter requires '
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'deactivatation of upstream patches'
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)
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conflicts(
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'hdf5=serial',
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when='+qmcpack',
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msg='QE-to-QMCPACK wave function converter only '
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'supported with parallel HDF5'
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)
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conflicts(
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'hdf5=none',
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when='+qmcpack',
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msg='QE-to-QMCPACK wave function converter requires HDF5'
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)
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# The first version of Q-E to feature integrated EPW is 6.0.0,
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# as per http://epw.org.uk/Main/DownloadAndInstall .
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# Complain if trying to install a version older than this.
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@ -147,11 +170,33 @@ class QuantumEspresso(Package):
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conflicts('+epw', when='^openmpi@1.10.7%pgi@17.0:17.12',
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msg='PGI+OpenMPI version combo incompatible with EPW')
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# Spurious problems running in parallel the Makefile
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# generated by the configure
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parallel = False
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# PATCHES SECTION
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# THIRD-PARTY PATCHES
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# NOTE: *SOME* third-party patches will require deactivation of
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# upstream patches using `~patch` variant
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# QE upstream patches
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# QMCPACK converter patches for QE 6.4.1, 6.4, and 6.3
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conflicts('@:6.2,6.5:', when='+qmcpack',
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msg='QMCPACK converter NOT available for this version of QE')
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# 6.4.1
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
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patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
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patch(patch_url, sha256=patch_checksum, when='@6.4.1+qmcpack')
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# 6.4
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff'
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patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994'
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patch(patch_url, sha256=patch_checksum, when='@6.4:6.4.0+qmcpack')
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# 6.3
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patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.3.diff'
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patch_checksum = '2ee346e24926479f5e96f8dc47812173a8847a58354bbc32cf2114af7a521c13'
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patch(patch_url, sha256=patch_checksum, when='@6.3+qmcpack')
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# ELPA
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patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.004')
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patch('dspev_drv_elpa.patch', when='@6.1.0:+elpa ^elpa@2016.05.003')
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# QE UPSTREAM PATCHES
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# QE 6.3 requires multiple patches to fix MKL detection
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# There may still be problems on Mac with MKL detection
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patch('https://gitlab.com/QEF/q-e/commit/0796e1b7c55c9361ecb6515a0979280e78865e36.diff',
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@ -170,6 +215,10 @@ class QuantumEspresso(Package):
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sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f',
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when='+patch@6.4.1:6.5.0')
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# Spurious problems running in parallel the Makefile
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# generated by the configure
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parallel = False
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def install(self, spec, prefix):
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prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
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@ -268,7 +317,7 @@ def install(self, spec, prefix):
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if spec.variants['hdf5'].value != 'none':
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options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix))
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if '@6.4.1' or '@6.5' in spec:
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if spec.satisfies('@6.4.1,6.5'):
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options.extend([
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'--with-hdf5-include={0}'.format(
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spec['hdf5'].headers.directories[0]
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@ -280,6 +329,16 @@ def install(self, spec, prefix):
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configure(*options)
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# Filter file must be applied after configure executes
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# QE 6.4.0 to QE 6.4 have `-L` missing in front of zlib library
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if spec.variants['hdf5'].value != 'none':
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if spec.satisfies('@6.1.0:6.4.0'):
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make_inc = join_path(self.stage.source_path, 'make.inc')
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zlib_libs = spec['zlib'].prefix.lib + ' -lz'
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filter_file(
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zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc
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)
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if '+epw' in spec:
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make('all', 'epw')
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else:
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