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| author | Nichols A. Romero <naromero77@users.noreply.github.com> | 2020-05-09 13:05:11 -0500 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2020-05-09 13:05:11 -0500 |
| commit | a868b1c756fa6ec6593a0a2ffa96203a111873e4 (patch) | |
| tree | 5920d09752fc151ad3bc66f21fb6cde1a32482e8 /var | |
| parent | b668bde7ec6e6d3156149573c52ad7f93e292af2 (diff) | |
| download | spack-a868b1c756fa6ec6593a0a2ffa96203a111873e4.tar.gz spack-a868b1c756fa6ec6593a0a2ffa96203a111873e4.tar.bz2 spack-a868b1c756fa6ec6593a0a2ffa96203a111873e4.tar.xz spack-a868b1c756fa6ec6593a0a2ffa96203a111873e4.zip | |
QMCPACK Update May 2020 (#16542)
* Add naromero77 as a maintainer for QMCPACK Spack package.
* Add QMCPACK 3.9.2
* Remove QE-to-QMCPACK wave function converter from QMCPACK Spack package. Already been moved to QE Spack package.
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 25 |
1 files changed, 2 insertions, 23 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index 9484e8a169..5307b3d2d5 100644 --- a/var/spack/repos/builtin/packages/qmcpack/package.py +++ b/var/spack/repos/builtin/packages/qmcpack/package.py @@ -14,7 +14,7 @@ class Qmcpack(CMakePackage, CudaPackage): # Package information homepage = "http://www.qmcpack.org/" git = "https://github.com/QMCPACK/qmcpack.git" - + maintainers = ['naromero77'] tags = ['ecp', 'ecp-apps'] # This download method is untrusted, and is not recommended by the @@ -22,6 +22,7 @@ class Qmcpack(CMakePackage, CudaPackage): # can occasionally change. # NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack. version('develop') + version('3.9.2', tag='v3.9.2') version('3.9.1', tag='v3.9.1') version('3.9.0', tag='v3.9.0') version('3.8.0', tag='v3.8.0') @@ -54,8 +55,6 @@ class Qmcpack(CMakePackage, CudaPackage): description='Install with support for basic data analysis tools') variant('gui', default=False, description='Install with Matplotlib (long installation time)') - variant('qe', default=False, - description='Install with patched Quantum Espresso 6.4.1') variant('afqmc', default=False, description='Install with AFQMC support. NOTE that if used in ' 'combination with CUDA, only AFQMC will have CUDA.') @@ -85,12 +84,6 @@ class Qmcpack(CMakePackage, CudaPackage): when='+cuda@:3.4.0', msg='QMCPACK CUDA+SOA variant does not exist prior to v. 3.5.0.') - conflicts( - '+qe', - when='~mpi', - msg='Serial QMCPACK with serial QE converter not supported. ' - 'Configure in serial QE + serial HDF5 will not run correctly.') - conflicts('^openblas+ilp64', msg='QMCPACK does not support OpenBLAS 64-bit integer variant') @@ -140,8 +133,6 @@ class Qmcpack(CMakePackage, CudaPackage): # HDF5 depends_on('hdf5~mpi', when='~phdf5') depends_on('hdf5+mpi', when='+phdf5') - depends_on('hdf5+hl+fortran~mpi', when='+qe~phdf5') - depends_on('hdf5+hl+fortran+mpi', when='+qe+phdf5') # Math libraries depends_on('blas') @@ -159,18 +150,6 @@ class Qmcpack(CMakePackage, CudaPackage): # py-matplotlib leads to a long complex DAG for dependencies depends_on('py-matplotlib', when='+gui', type='run') - # B-spline basis calculation require a patched version of - # Quantum Espresso 6.4.1 (see QMCPACK manual) - patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff' - patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2' - depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=parallel', - patches=patch(patch_url, sha256=patch_checksum), - when='+qe+phdf5', type='run') - - depends_on('quantum-espresso~patch@6.4.1+mpi hdf5=serial', - patches=patch(patch_url, sha256=patch_checksum), - when='+qe~phdf5', type='run') - # Backport several patches from recent versions of QMCPACK # The test_numerics unit test is broken prior to QMCPACK 3.3.0 patch_url = 'https://patch-diff.githubusercontent.com/raw/QMCPACK/qmcpack/pull/621.patch' |