science/py-hoomd-blue: Update 3.2.0 -> 3.4.0; Add MPI options

Reported by: portscout
freebsd · Sep 4, 2022 · fe590eb · fe590eb
1 parent ee61341
commit fe590eb
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Showing 3 changed files with 36 additions and 20 deletions.
diff --git a/science/py-hoomd-blue/Makefile b/science/py-hoomd-blue/Makefile
@@ -1,7 +1,6 @@
 PORTNAME=	hoomd-blue
 DISTVERSIONPREFIX=	v
-DISTVERSION=	3.2.0
-PORTREVISION=	1
+DISTVERSION=	3.4.0
 CATEGORIES=	science # physics
 PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
 
@@ -27,24 +26,36 @@ GH_TUPLE=	glotzerlab:upp11:0c1fb8dfb4bcdc1c5c4eff9165539b15e70c4360:glotzerlab_u
 		glotzerlab:hipCUB:c70e19332a8402049b3359b409e50220a759c42d:glotzerlab_hipCUB/hoomd/extern/hipCUB \
 		mphowardlab:neighbor:ba0f06869b766066a7068852fa3b8c5fa746f71f:mphowardlab_neighbor/hoomd/extern/neighbor \
 		mphowardlab:hipper:b6da049a516ada03e4e1b66ca6b4c2c7c9668595:mphowardlab_hipper/hoomd/extern/hipper \
-		glotzerlab:hoomd-examples:78174286427a2ec1c23e84015f7b4ba4f5f86d20:glotzerlab_hoomd_examples/sphinx-doc/tutorial
+		glotzerlab:hoomd-examples:15ba66f409e278b0f5d4e2ea8139fb52139beda3:glotzerlab_hoomd_examples/sphinx-doc/tutorial
 
 SHEBANG_GLOB=	*.sh
 
 CMAKE_OFF=	BUILD_TESTING
 
 LDFLAGS+=	-lexecinfo
 
-OPTIONS_DEFINE=		MPI TBB
-OPTIONS_DEFAULT=	MPI TBB
+OPTIONS_DEFINE=		TBB
+OPTIONS_SINGLE=		MPI
+OPTIONS_SINGLE_MPI=	NOMPI MPICH OPENMPI
+OPTIONS_DEFAULT=	MPICH TBB
 OPTIONS_SUB=		yes
 
-MPI_CMAKE_BOOL=		ENABLE_MPI
-MPI_BUILD_DEPENDS=	cereal>0:devel/cereal
-MPI_LIB_DEPENDS=	libmpi.so:net/mpich
+NOMPI_DESC=		Build without parallel processing support
+NOMPI_CMAKE_ON=		-DENABLE_MPI=OFF
+
+MPICH_USES=		mpi:mpich
+MPICH_CMAKE_ON=		-DENABLE_MPI=ON
+MPICH_BUILD_DEPENDS=	cereal>0:devel/cereal
+
+OPENMPI_USES=		mpi:openmpi
+OPENMPI_CMAKE_ON=	-DENABLE_MPI=ON
+OPENMPI_BUILD_DEPENDS=	cereal>0:devel/cereal
+OPENMPI_BROKEN=		see https://github.com/glotzerlab/hoomd-blue/issues/1397
 
 TBB_DESC=		Enable support for Threading Building Blocks (TBB)
 TBB_CMAKE_BOOL=		ENABLE_TBB
 TBB_LIB_DEPENDS=	libtbb.so:devel/onetbb
 
+# the test mpi-test_communication requires excessive resources, see https://github.com/glotzerlab/hoomd-blue/issues/1396
+
 .include <bsd.port.mk>
diff --git a/science/py-hoomd-blue/distinfo b/science/py-hoomd-blue/distinfo
@@ -1,6 +1,6 @@
-TIMESTAMP = 1652996389
-SHA256 (glotzerlab-hoomd-blue-v3.2.0_GH0.tar.gz) = 0dee4efc5b0ba955b05ee85d1ad894d544fc7164a378e45afaa038b0fd99927e
-SIZE (glotzerlab-hoomd-blue-v3.2.0_GH0.tar.gz) = 2804662
+TIMESTAMP = 1662274709
+SHA256 (glotzerlab-hoomd-blue-v3.4.0_GH0.tar.gz) = 8104de10f46f18f65fdefe56b320773bd6f1526879d7d62f2b6d93e656782674
+SIZE (glotzerlab-hoomd-blue-v3.4.0_GH0.tar.gz) = 2814355
 SHA256 (glotzerlab-upp11-0c1fb8dfb4bcdc1c5c4eff9165539b15e70c4360_GH0.tar.gz) = 759695139bddae1d8a7cd52c967b856d6debf28fb37ea177f78c4434e2b210a8
 SIZE (glotzerlab-upp11-0c1fb8dfb4bcdc1c5c4eff9165539b15e70c4360_GH0.tar.gz) = 21058
 SHA256 (glotzerlab-nano-signal-slot-34223a4a7e97f8e114ef007e5360cf7a71265da3_GH0.tar.gz) = d15030482c82d9e4a99c2f67d8ef23b33cc318dd48ac0f8e804c6d4750f27ff4
@@ -19,5 +19,5 @@ SHA256 (mphowardlab-neighbor-ba0f06869b766066a7068852fa3b8c5fa746f71f_GH0.tar.gz
 SIZE (mphowardlab-neighbor-ba0f06869b766066a7068852fa3b8c5fa746f71f_GH0.tar.gz) = 49039
 SHA256 (mphowardlab-hipper-b6da049a516ada03e4e1b66ca6b4c2c7c9668595_GH0.tar.gz) = c64a484884eaab3eb9fd8f7b27b144a7bfadfeab101e95d82bc2a6f7e4fb7cec
 SIZE (mphowardlab-hipper-b6da049a516ada03e4e1b66ca6b4c2c7c9668595_GH0.tar.gz) = 20228
-SHA256 (glotzerlab-hoomd-examples-78174286427a2ec1c23e84015f7b4ba4f5f86d20_GH0.tar.gz) = 4eed7c90835a5171cf61157aa391c610f7c5a7428d08cc05c64c4b88396cedef
-SIZE (glotzerlab-hoomd-examples-78174286427a2ec1c23e84015f7b4ba4f5f86d20_GH0.tar.gz) = 5123923
+SHA256 (glotzerlab-hoomd-examples-15ba66f409e278b0f5d4e2ea8139fb52139beda3_GH0.tar.gz) = 3f3bd183e44affef9bc7b9bc23bff3b6e16adbcefd7db361619255498e96a648
+SIZE (glotzerlab-hoomd-examples-15ba66f409e278b0f5d4e2ea8139fb52139beda3_GH0.tar.gz) = 5736623
diff --git a/science/py-hoomd-blue/pkg-plist b/science/py-hoomd-blue/pkg-plist
@@ -1,10 +1,6 @@
 lib/cmake/hoomd/FindCUDALibs.cmake
-lib/cmake/hoomd/FindHIP.cmake
-lib/cmake/hoomd/FindHIP/run_hipcc.cmake
-lib/cmake/hoomd/FindHIP/run_make2cmake.cmake
 lib/cmake/hoomd/FindTBB.cmake
 lib/cmake/hoomd/HOOMDHIPSetup.cmake
-lib/cmake/hoomd/hipcc.cmake
 lib/cmake/hoomd/hoomd-config-version.cmake
 lib/cmake/hoomd/hoomd-config.cmake
 lib/cmake/hoomd/hoomd-macros.cmake
@@ -90,6 +86,7 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/include/HOOMDVersion.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/AABB.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/AABBTree.h
+%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/Action.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/Analyzer.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/ArrayView.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/Autotuner.h
@@ -135,11 +132,11 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/LoadBalancerGPU.cuh
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/LoadBalancerGPU.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MPIConfiguration.h
+%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/ManagedArray.h
+%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MemoryTraceback.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MeshDefinition.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MeshGroupData.cuh
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MeshGroupData.h
-%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/ManagedArray.h
-%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/MemoryTraceback.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/Messenger.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/ParticleData.cuh
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/ParticleData.h
@@ -400,7 +397,7 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_cuda.cuh
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_cuda.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_host.h
-%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_lib_config.h
+%%NO_NOMPI%%%%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_lib_config.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/dfft_local_fft_config.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/dfftlib/src/mkl_single_interface.h
 %%PYTHON_SITELIBDIR%%/hoomd/include/hoomd/extern/gsd.h
@@ -811,6 +808,7 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/md/external/field.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/external/wall.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/force.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/half_step_hook.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/improper.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/integrate.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/long_range/__init__.py
@@ -847,15 +845,18 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_filter_md.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_flags.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_gsd.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_half_step_hook.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_improper.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_integrate.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_kernel_parameters.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_lj_equation_of_state.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_manifolds.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_meshbond.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_meta_wall_list.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_methods.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_minimize_fire.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_nlist.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_nlist_tuner.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_potential.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_pppm_coulomb.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_reverse_perturbation_flow.py
@@ -869,6 +870,8 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_wall_potential.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/pytest/test_zero_momentum.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/special_pair.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/tune/__init__.py
+%%PYTHON_SITELIBDIR%%/hoomd/md/tune/nlist_buffer.py
 %%PYTHON_SITELIBDIR%%/hoomd/md/update.py
 %%PYTHON_SITELIBDIR%%/hoomd/mesh.py
 %%PYTHON_SITELIBDIR%%/hoomd/metal/__init__.py
@@ -915,6 +918,7 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_syncedlist.py
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_table.py
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_trigger.py
+%%PYTHON_SITELIBDIR%%/hoomd/pytest/test_tune_solve.py
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_type_parameter_dict.py
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_typeparam.py
 %%PYTHON_SITELIBDIR%%/hoomd/pytest/test_variant.py
@@ -927,6 +931,7 @@ lib/cmake/hoomd/hoomd-targets.cmake
 %%PYTHON_SITELIBDIR%%/hoomd/tune/attr_tuner.py
 %%PYTHON_SITELIBDIR%%/hoomd/tune/balance.py
 %%PYTHON_SITELIBDIR%%/hoomd/tune/custom_tuner.py
+%%PYTHON_SITELIBDIR%%/hoomd/tune/solve.py
 %%PYTHON_SITELIBDIR%%/hoomd/tune/sorter.py
 %%PYTHON_SITELIBDIR%%/hoomd/update/__init__.py
 %%PYTHON_SITELIBDIR%%/hoomd/update/box_resize.py