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| author | Nichols A. Romero <naromero77@users.noreply.github.com> | 2019-07-24 12:28:35 -0500 |
|---|---|---|
| committer | Adam J. Stewart <ajstewart426@gmail.com> | 2019-07-24 12:28:35 -0500 |
| commit | 63813fa9c0464f92b0c24fd56d5fedfc1be94188 (patch) | |
| tree | d88d08d57b3fee86b12510f7604a4d6f03507b12 /var | |
| parent | 42c3782f7e9675c2f4196bac5106006a50b1460c (diff) | |
| download | spack-63813fa9c0464f92b0c24fd56d5fedfc1be94188.tar.gz spack-63813fa9c0464f92b0c24fd56d5fedfc1be94188.tar.bz2 spack-63813fa9c0464f92b0c24fd56d5fedfc1be94188.tar.xz spack-63813fa9c0464f92b0c24fd56d5fedfc1be94188.zip | |
QMCPACK Update July 2019 (#12097)
* Add QMCPACK v. 3.8.0
* Remove QE variant conflict for serial QMCPACK installations.
* Add support for QE 6.4.1 converter.
* FindLibxml2QMC patch function only needed prior to QMCPACK 3.8.0
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/qmcpack/package.py | 25 |
1 files changed, 9 insertions, 16 deletions
diff --git a/var/spack/repos/builtin/packages/qmcpack/package.py b/var/spack/repos/builtin/packages/qmcpack/package.py index 65aab6c421..586d8964a1 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, CudaPackage): # can occasionally change. # NOTE: 12/19/2017 QMCPACK 3.0.0 does not build properly with Spack. version('develop') + version('3.8.0', tag='v3.8.0') version('3.7.0', tag='v3.7.0') version('3.6.0', tag='v3.6.0') version('3.5.0', tag='v3.5.0') @@ -65,13 +66,6 @@ class Qmcpack(CMakePackage, CudaPackage): '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' @@ -141,17 +135,15 @@ class Qmcpack(CMakePackage, CudaPackage): depends_on('py-matplotlib', when='+gui', type='run') # B-spline basis calculation require a patched version of - # Quantum Espresso 6.4 (see QMCPACK manual) - # Building explicitly without ELPA due to issues in Quantum Espresso - # Spack package - patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.diff' - patch_checksum = 'ef08f5089951be902f0854a4dbddaa7b01f08924cdb27decfade6bef0e2b8994' - depends_on('quantum-espresso@6.4~elpa+mpi hdf5=parallel', - patches=patch(patch_url, sha256=patch_checksum, when='+qe'), + # 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@6.4.1+mpi hdf5=parallel', + patches=patch(patch_url, sha256=patch_checksum), when='+qe+mpi', type='run') - depends_on('quantum-espresso@6.4~elpa~scalapack~mpi hdf5=serial', - patches=patch(patch_url, sha256=patch_checksum, when='+qe'), + depends_on('quantum-espresso@6.4.1~scalapack~mpi hdf5=serial', + patches=patch(patch_url, sha256=patch_checksum), when='+qe~mpi', type='run') # Backport several patches from recent versions of QMCPACK @@ -172,6 +164,7 @@ class Qmcpack(CMakePackage, CudaPackage): flag_handler = CMakePackage.build_system_flags + @when('@:3.7.0') def patch(self): # FindLibxml2QMC.cmake doesn't check the environment by default # for libxml2, so we fix that. |