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| author | Sergio Alexis Paz <alexis.paz@gmail.com> | 2023-11-29 17:16:27 -0300 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-11-29 12:16:27 -0800 |
| commit | 3987604b8910f8d90d4696e1c0b7e4c0dd0a3308 (patch) | |
| tree | c804818c10860c0924ce8b74d7a2225590e3a5ea | |
| parent | b6f8cb821c7595b054cb03c57fc654a0fa447d8c (diff) | |
| download | spack-3987604b8910f8d90d4696e1c0b7e4c0dd0a3308.tar.gz spack-3987604b8910f8d90d4696e1c0b7e4c0dd0a3308.tar.bz2 spack-3987604b8910f8d90d4696e1c0b7e4c0dd0a3308.tar.xz spack-3987604b8910f8d90d4696e1c0b7e4c0dd0a3308.zip | |
Add gipaw when building quantum-espresso with cmake (#41142)
* gipaw.x installed by cmake if version >= 5c4a4ce.
gipaw.x will only be installed with cmake if the qe-gipaw version
is >= 5c4a4ce. Currently, QE source uses the older f5823521 one.
Here a patch to the submodule_commit_hash_records to use a newer
qe-gipaw version.
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/gipaw-eccee44.patch | 8 | ||||
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 21 |
2 files changed, 24 insertions, 5 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/gipaw-eccee44.patch b/var/spack/repos/builtin/packages/quantum-espresso/gipaw-eccee44.patch new file mode 100644 index 0000000000..e2d8179010 --- /dev/null +++ b/var/spack/repos/builtin/packages/quantum-espresso/gipaw-eccee44.patch @@ -0,0 +1,8 @@ +--- spack-src/external/submodule_commit_hash_records.org 2023-11-15 18:38:47.485317449 -0300 ++++ spack-src/external/submodule_commit_hash_records 2023-11-15 18:39:02.661861757 -0300 +@@ -5,4 +5,4 @@ + 82005cbb65bdf5d32ca021848eec8f19da956a77 mbd + f72ab25fa4ea755c1b4b230ae8074b47d5509c70 pw2qmcpack + 1d6b187374a2d50b509e5e79e2cab01a79ff7ce1 wannier90 +-f5823521ad8fdd8b8e9e29197eedb354f9b9146d qe-gipaw ++eccee44d3caf1c930fb72ad9c741fbb743eabf45 qe-gipaw diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index 40c036320d..dacf771f60 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -227,13 +227,8 @@ class QuantumEspresso(CMakePackage, Package): variant( "gipaw", default=False, - when="build_system=generic", description="Builds Gauge-Including Projector Augmented-Waves executable", ) - with when("+gipaw"): - conflicts( - "@:6.3", msg="gipaw standard support available for QE 6.3 or grater version only" - ) # Dependencies not affected by variants depends_on("blas") @@ -260,6 +255,15 @@ class QuantumEspresso(CMakePackage, Package): # NOTE: *SOME* third-party patches will require deactivation of # upstream patches using `~patch` variant + # gipaw + conflicts( + "@:6.2", + when="+gipaw", + msg="gipaw standard support available for QE 6.3 or grater version only", + ) + + conflicts("+gipaw build_system=cmake", when="@:7.1") + # Only CMake will work for @6.8: %aocc conflicts( "build_system=generic", when="@6.8: %aocc", msg="Please use CMake to build with AOCC" @@ -400,6 +404,9 @@ class QuantumEspresso(CMakePackage, Package): # extlibs_makefile updated to work with fujitsu compilers patch("fj-fox.patch", when="+patch %fj") + # gipaw.x will only be installed with cmake if the qe-gipaw version is >= 5c4a4ce. + patch("gipaw-eccee44.patch", when="@7.2+gipaw build_system=cmake") + class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): def cmake_args(self): @@ -416,6 +423,10 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): self.define_from_variant("QE_ENABLE_MPI_GPU_AWARE", "mpigpu"), ] + if "+gipaw" in spec: + cmake_args.append(self.define("QE_ENABLE_PLUGINS", "gipaw")) + cmake_args.append(self.define("QE_ENABLE_FOX", True)) + if "+cuda" in self.spec: cmake_args.append(self.define("QE_ENABLE_OPENACC", True)) |