diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/quantum-espresso/package.py | 30 |
1 files changed, 23 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/quantum-espresso/package.py b/var/spack/repos/builtin/packages/quantum-espresso/package.py index dacf771f60..8755cf7749 100644 --- a/var/spack/repos/builtin/packages/quantum-espresso/package.py +++ b/var/spack/repos/builtin/packages/quantum-espresso/package.py @@ -132,6 +132,10 @@ class QuantumEspresso(CMakePackage, Package): # folder QE expects as a link, we issue a conflict here. conflicts("@:5.4.0", msg="+elpa requires QE >= 6.0") + variant("fox", default=False, description="Enables FoX library") + with when("+fox"): + conflicts("@:7.1", msg="+fox variant requires QE >= 7.2") + # Support for HDF5 has been added starting in version 6.1.0 and is # still experimental, therefore we default to False for the variant variant( @@ -259,9 +263,9 @@ class QuantumEspresso(CMakePackage, Package): conflicts( "@:6.2", when="+gipaw", - msg="gipaw standard support available for QE 6.3 or grater version only", + msg="gipaw standard support available for QE 6.3 or greater version only", ) - + conflicts("~fox", when="@7.2: +gipaw", msg="gipaw plugin requires FoX") conflicts("+gipaw build_system=cmake", when="@:7.1") # Only CMake will work for @6.8: %aocc @@ -289,13 +293,13 @@ class QuantumEspresso(CMakePackage, Package): # see: https://gitlab.com/QEF/q-e/-/merge_requests/2005 patch_url = "https://gitlab.com/QEF/q-e/-/commit/4ca3afd4c6f27afcf3f42415a85a353a7be1bd37.diff" patch_checksum = "e54d33e36a2667bd1d7e358db9fa9d4d83085264cdd47e39ce88754452ae7700" - patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake") + patch(patch_url, sha256=patch_checksum, when="@7.1 build_system=cmake") # QE 7.1 fix post-processing install part 2/2 # see: https://gitlab.com/QEF/q-e/-/merge_requests/2007 patch_url = "https://gitlab.com/QEF/q-e/-/commit/481a001293de2f9eec8481e02d64f679ffd83ede.diff" patch_checksum = "5075f2df61ef5ff70f2ec3b52a113f5636fb07f5d3d4c0115931f9b95ed61c3e" - patch(patch_url, sha256=patch_checksum, when="@:7.1 build_system=cmake") + patch(patch_url, sha256=patch_checksum, when="@7.1 build_system=cmake") # No patch needed for QMCPACK converter beyond 7.0 # 7.0 @@ -423,10 +427,14 @@ 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")) + plugins = [] + + if "+fox" in spec: cmake_args.append(self.define("QE_ENABLE_FOX", True)) + if "+gipaw" in spec: + plugins.append("gipaw") + if "+cuda" in self.spec: cmake_args.append(self.define("QE_ENABLE_OPENACC", True)) @@ -439,7 +447,10 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): cmake_args.append(self.define("QE_ENABLE_HDF5", True)) if "+qmcpack" in spec: - cmake_args.append(self.define("QE_ENABLE_PW2QMCPACK", True)) + if spec.satisfies("@:7.0"): + cmake_args.append(self.define("QE_ENABLE_PW2QMCPACK", True)) + else: + plugins.append("pw2qmcpack") if "^armpl-gcc" in spec or "^acfl" in spec: cmake_args.append(self.define("BLAS_LIBRARIES", spec["blas"].libs.joined(";"))) @@ -448,6 +459,8 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): if spec.satisfies("@:7.1"): cmake_args.append(self.define("BLA_VENDOR", "All")) + if plugins: + cmake_args.append(self.define("QE_ENABLE_PLUGINS", plugins)) return cmake_args @@ -600,6 +613,9 @@ class GenericBuilder(spack.build_systems.generic.GenericBuilder): else: options.extend(["--with-elpa-lib={0}".format(elpa.libs[0])]) + if "+fox" in spec: + options.append("--with-fox=yes") + if spec.variants["hdf5"].value != "none": options.append("--with-hdf5={0}".format(spec["hdf5"].prefix)) if spec.satisfies("@6.4.1,6.5"): |