diff options
Diffstat (limited to 'var/spack/repos/builtin/packages/quantum-espresso/package.py')
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 140 |
1 files changed, 128 insertions, 12 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index d3fdbc2bb3..5d87ef6645 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -1,4 +1,4 @@ -# Copyright 2013-2020 Lawrence Livermore National Security, LLC and other +# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other # Spack Project Developers. See the top-level COPYRIGHT file for details. # # SPDX-License-Identifier: (Apache-2.0 OR MIT) @@ -18,7 +18,10 @@ class QuantumEspresso(Package): maintainers = ['naromero77'] version('develop', branch='develop') - version('6.6', sha256='924656cb083f52e5d2fe71ade05881389dac64b45316f1bdd6dee1c6170a672c', preferred=True) + version('6.7', sha256='fe0ce74ff736b10d2a20c9d59025c01f88f86b00d229c123b1791f1edd7b4315', + url='https://gitlab.com/QEF/q-e/-/archive/qe-6.7MaX-Release/q-e-qe-6.7MaX-Release.tar.gz' + ) + version('6.6', sha256='924656cb083f52e5d2fe71ade05881389dac64b45316f1bdd6dee1c6170a672c') version('6.5', sha256='258b2a8a6280e86dad779e5c56356d8b35dc96d12ff33dabeee914bc03d6d602') version('6.4.1', sha256='b0d7e9f617b848753ad923d8c6ca5490d5d82495f82b032b71a0ff2f2e9cfa08') version('6.4', sha256='781366d03da75516fdcf9100a1caadb26ccdd1dedd942a6f8595ff0edca74bfe') @@ -30,6 +33,20 @@ class QuantumEspresso(Package): version('5.4', sha256='e3993fccae9cea04a5c6492e8b961a053a63727051cb5c4eb6008f62cda8f335') version('5.3', sha256='3b26038efb9e3f8ac7a2b950c31d8c29169a3556c0b68c299eb88a4be8dc9048') + resource(name='environ', + git='https://github.com/environ-developers/Environ.git', + tag='v1.1', + when='@6.3:6.4.99 +environ', + destination='.' + ) + + resource(name='environ', + git='https://github.com/environ-developers/Environ.git', + tag='v1.0', + when='@6.2.1:6.2.99 +environ', + destination='.' + ) + variant('mpi', default=True, description='Builds with mpi support') variant('openmp', default=False, description='Enables openMP support') variant('scalapack', default=True, description='Enables scalapack support') @@ -58,6 +75,11 @@ class QuantumEspresso(Package): variant('qmcpack', default=False, description='Build QE-to-QMCPACK wave function converter') + variant('environ', default=False, + description='Enables support for introducing environment effects ' + 'into atomistic first-principles simulations.' + 'See http://quantum-environ.org/about.html') + # Dependencies depends_on('blas') depends_on('lapack') @@ -171,14 +193,29 @@ class QuantumEspresso(Package): # 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', + # QMCPACK converter patches for QE 6.7, 6.4.1, 6.4, and 6.3 + conflicts('@:6.2,6.5:6.6', when='+qmcpack', msg='QMCPACK converter NOT available for this version of QE') # Internal compiler error gcc8 and a64fx, I check only 6.5 and 6.6 conflicts('@5.3:', when='%gcc@8 target=a64fx', msg='Internal compiler error with gcc8 and a64fx') + conflicts('@6.5:', when='+environ', + msg='6.4.x is the latest QE series supported by Environ') + + # 6.7 + patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff' + patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5' + patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack') + + # Need OpenMP threaded FFTW and BLAS libraries when configured + # with OpenMP support + conflicts('^fftw~openmp', when='+openmp') + conflicts('^amdfftw~openmp', when='+openmp') + conflicts('^openblas threads=none', when='+openmp') + conflicts('^openblas threads=pthreads', when='+openmp') + # 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' @@ -201,6 +238,16 @@ class QuantumEspresso(Package): patch('https://gitlab.com/QEF/q-e/-/commit/cf1fedefc20d39f5cd7551ded700ea4c77ad6e8f.diff', sha256='8f179663a8d031aff9b1820a32449942281195b6e7b1ceaab1f729651b43fa58', when='+patch@6.6') + # QE 6.5 INTENT(OUT) without settig value in tetra_weights_only(..., ef): + # For Fujitsu compiler + patch('https://gitlab.com/QEF/q-e/-/commit/8f096b53e75026701c681c508e2c24a9378c0950.diff', + sha256='f4f1cce4182b57ac797c8f6ec8460fe375ee96385fcd8f6a61e1460bc957eb67', + when='+patch@6.5') + # QE 6.5 Fix INTENT + # For Fujitsu compiler + patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff', + sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c', + when='+patch@6.5') # 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', @@ -219,12 +266,30 @@ class QuantumEspresso(Package): sha256='b1aa3179ee1c069964fb9c21f3b832aebeae54947ce8d3cc1a74e7b154c3c10f', when='+patch@6.4.1:6.5.0') + # QE 6.4.1 Fix intent for Fujitsu compiler + patch('fj-intent.6.4.1.patch', when='+patch@6.4.1') + # QE 6.4.1 Fix intent + patch('https://gitlab.com/QEF/q-e/-/commit/c2a86201ed72693ffa50cc99b22f5d3365ae2c2b.diff', + sha256='b2dadc0bc008a3ad4b74ae85cc380dd2b63f2ae43a634e6f9d8db8077efcea6c', + when='+patch@6.4.1') + + # QE 6.4.1 Small fixes for XLF compilation + patch('https://gitlab.com/QEF/q-e/-/commit/cf088926d68792cbaea48960c222e336a3965df6.diff', + sha256='bbceba1fb08d01d548d4393bbcaeae966def13f75884268a0f84448457b8eaa3', + when='+patch@6.4.1:6.5.0') + + # Configure updated to work with AOCC compilers + patch('configure_aocc.patch', when='@6.7 %aocc') + # Configure updated to work with NVIDIA compilers patch('nvhpc.patch', when='@6.5 %nvhpc') - # Spurious problems running in parallel the Makefile - # generated by the configure - parallel = False + # Configure updated to work with Fujitsu compilers + patch('fj.6.5.patch', when='@6.5+patch %fj') + patch('fj.6.6.patch', when='@6.6:6.7+patch %fj') + + # extlibs_makefile updated to work with fujitsu compilers + patch('fj-fox.patch', when='+patch %fj') def install(self, spec, prefix): @@ -289,7 +354,19 @@ class QuantumEspresso(Package): if '^fftw@3:' in spec: fftw_prefix = spec['fftw'].prefix options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include)) - fftw_ld_flags = spec['fftw'].libs.ld_flags + if '+openmp' in spec: + fftw_ld_flags = spec['fftw:openmp'].libs.ld_flags + else: + fftw_ld_flags = spec['fftw'].libs.ld_flags + options.append('FFT_LIBS={0}'.format(fftw_ld_flags)) + + if '^amdfftw' in spec: + fftw_prefix = spec['amdfftw'].prefix + options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include)) + if '+openmp' in spec: + fftw_ld_flags = spec['amdfftw:openmp'].libs.ld_flags + else: + fftw_ld_flags = spec['amdfftw'].libs.ld_flags options.append('FFT_LIBS={0}'.format(fftw_ld_flags)) # External BLAS and LAPACK requires the correct link line into @@ -310,8 +387,11 @@ class QuantumEspresso(Package): # BLAS_LIBS being set # However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if # MKLROOT is set (which SPACK does automatically for ^mkl) - if not ('quantum-espresso@6.5' in spec and '^mkl' in spec): + if spec.satisfies('@:6.4'): # set even if MKL is selected options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags)) + else: # behavior changed at 6.5 and later + if not spec.satisfies('^mkl'): + options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags)) if '+scalapack' in spec: if '^mkl' in spec: @@ -322,6 +402,8 @@ class QuantumEspresso(Package): else: scalapack_option = 'yes' options.append('--with-scalapack={0}'.format(scalapack_option)) + scalapack_lib = spec['scalapack'].libs + options.append('SCALAPACK_LIBS={0}'.format(scalapack_lib.ld_flags)) if '+elpa' in spec: @@ -338,9 +420,24 @@ class QuantumEspresso(Package): options.extend([ '--with-elpa-include={0}'.format(elpa_include), - '--with-elpa-lib={0}'.format(elpa.libs[0]) + '--with-elpa-version={0}'.format(elpa.version.version[0]), ]) + elpa_suffix = '_openmp' if '+openmp' in elpa else '' + + # Currently AOCC support only static libraries of ELPA + if '%aocc' in spec: + options.extend([ + '--with-elpa-lib={0}'.format( + join_path(elpa.prefix.lib, + 'libelpa{elpa_suffix}.a' + .format(elpa_suffix=elpa_suffix))) + ]) + else: + options.extend([ + '--with-elpa-lib={0}'.format(elpa.libs[0]) + ]) + if spec.variants['hdf5'].value != 'none': options.append('--with-hdf5={0}'.format(spec['hdf5'].prefix)) if spec.satisfies('@6.4.1,6.5'): @@ -368,10 +465,29 @@ class QuantumEspresso(Package): zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc ) + # QE 6.6 and later has parallel builds fixed + if spec.satisfies('@:6.5'): + parallel_build_on = False + else: + parallel_build_on = True + if '+epw' in spec: - make('all', 'epw') + make('all', 'epw', parallel=parallel_build_on) else: - make('all') + make('all', parallel=parallel_build_on) + + if '+environ' in spec: + addsonpatch = Executable('./install/addsonpatch.sh') + environpatch = Executable('./Environ/patches/environpatch.sh') + makedeps = Executable('./install/makedeps.sh') + + addsonpatch('Environ', 'Environ/src', 'Modules', '-patch') + + environpatch('-patch') + + makedeps() + + make('pw', parallel=parallel_build_on) if 'platform=darwin' in spec: mkdirp(prefix.bin) |