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(8.16.1/8.16.1) with ESMTP id 20LA0Xnm011612; Fri, 21 Jan 2022 10:00:33 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.16.1/8.16.1/Submit) id 20LA0Xuf011611; Fri, 21 Jan 2022 10:00:33 GMT (envelope-from git) Date: Fri, 21 Jan 2022 10:00:33 GMT Message-Id: <202201211000.20LA0Xuf011611@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: ccfa03aa862d - main - science/py-hoomd-blue: New port: Molecular dynamics and Monte Carlo soft matter simulation List-Id: Commit messages for all branches of the ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-all List-Help: List-Post: List-Subscribe: List-Unsubscribe: Sender: owner-dev-commits-ports-all@freebsd.org X-BeenThere: dev-commits-ports-all@freebsd.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: ccfa03aa862d1dd374bab6fd3d577e4826fbd8e5 Auto-Submitted: auto-generated ARC-Message-Signature: i=1; a=rsa-sha256; c=relaxed/relaxed; d=freebsd.org; s=dkim; t=1642759234; h=from:from:reply-to:subject:subject:date:date:message-id:message-id: to:to:cc:mime-version:mime-version:content-type:content-type: content-transfer-encoding:content-transfer-encoding; bh=VpUxY/go76BoeEZVxk/zUAsqezEpSL9FQL2sJxQ6SOk=; b=B7cPO5pZV7ywEAxmRwu1KyxK6PY7UOqwzHPClMkBBsop/VlvlGN3BOaI+ZSswz046MTKGF zIbJpqO8zGolbBsezvdLy9FIUrdE1JoGkloh+8RfnkIZ6AMAGs4lft3nTrYuohvLBUxvBp lO1MIrJbPAeGG8uPLxcBlQ4szK5Y4f+plSfqD4g9tEI6pQv3mK/ym0iJH0Pqsdcoy6gJog gEPepLJd5oJi9Rb+e8MfePRynhSXGd8kpSsjWgwDJjfxBG1rhn2Z7T8LpX0OJPX7WId9fc wSUqil1cYHzV3eYJ2sSEVZtPU/ksNlKraeRDl5CddiyZ1sjhLljOLAVxnPhDSQ== ARC-Seal: i=1; s=dkim; d=freebsd.org; t=1642759234; a=rsa-sha256; cv=none; b=A0eVho7DhRpgzd0GMV9e8gZc27qDY0OipFEanjkPuD9FBVQZNVaSxjvSPR8oJtYxsuBn3n ph9mb4DuLSoE07SlKPjMSFkVEHIhaoaLI9SBFq1tJNI5j3Ed1aeuNggpQDOzdA2lzt+fqK D+VFDoDZaRQt+P23Ttr/aF7GI9AmFGfCxMPZrmdkOXNEEYXg6kgIitdNpCH0h+/TYEe2iQ 1RuLqXJp5C7O0b9nkO0gOpB3cQsJHusgwhby5kK/Pqf3CDvxqCegK8MIa59wshsCI8HLJJ 7EaWhGG6C6R4pfxBxmoG4anAkrdFD47opAWDPrPqOgR0uLoPHtJ+waYxHcgBuw== ARC-Authentication-Results: i=1; mx1.freebsd.org; none X-ThisMailContainsUnwantedMimeParts: N The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=ccfa03aa862d1dd374bab6fd3d577e4826fbd8e5 commit ccfa03aa862d1dd374bab6fd3d577e4826fbd8e5 Author: Yuri Victorovich AuthorDate: 2022-01-21 09:59:30 +0000 Commit: Yuri Victorovich CommitDate: 2022-01-21 10:00:30 +0000 science/py-hoomd-blue: New port: Molecular dynamics and Monte Carlo soft matter simulation --- science/Makefile | 1 + science/py-hoomd-blue/Makefile | 51 ++ science/py-hoomd-blue/distinfo | 27 + .../files/patch-CMake_hoomd_HOOMDMPISetup.cmake | 11 + .../py-hoomd-blue/files/patch-hoomd_CMakeLists.txt | 11 + science/py-hoomd-blue/pkg-descr | 8 + science/py-hoomd-blue/pkg-plist | 952 +++++++++++++++++++++ 7 files changed, 1061 insertions(+) diff --git a/science/Makefile b/science/Makefile index addc9d671521..33c9edc38c12 100644 --- a/science/Makefile +++ b/science/Makefile @@ -275,6 +275,7 @@ SUBDIR += py-h5json SUBDIR += py-h5py SUBDIR += py-hiphive + SUBDIR += py-hoomd-blue SUBDIR += py-inequality SUBDIR += py-jupyter_jsmol SUBDIR += py-kim-query diff --git a/science/py-hoomd-blue/Makefile b/science/py-hoomd-blue/Makefile new file mode 100644 index 000000000000..c6f16513e948 --- /dev/null +++ b/science/py-hoomd-blue/Makefile @@ -0,0 +1,51 @@ +PORTNAME= hoomd-blue +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.0-beta.13 +CATEGORIES= science # physics +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Molecular dynamics and Monte Carlo soft matter simulation + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +BUILD_DEPENDS= pybind11>0:devel/pybind11 + +USES= cmake:testing compiler:c++17-lang eigen:3 localbase:ldflags python shebangfix # see https://github.com/glotzerlab/hoomd-blue/issues/1204 + +USE_GITHUB= yes +GH_ACCOUNT= glotzerlab + +GH_TUPLE= glotzerlab:libgetar:85de0f2355ea938474452aaf6bb78904a91293ec:glotzerlab_libgetar/hoomd/extern/libgetar \ + glotzerlab:upp11:0c1fb8dfb4bcdc1c5c4eff9165539b15e70c4360:glotzerlab_upp11/hoomd/extern/upp11 \ + glotzerlab:nano-signal-slot:34223a4a7e97f8e114ef007e5360cf7a71265da3:glotzerlab_nano_signal_slot/hoomd/extern/nano-signal-slot \ + glotzerlab:cub:c3cceac115c072fb63df1836ff46d8c60d9eb304:glotzerlab_cub/hoomd/extern/cub \ + glotzerlab:quickhull:a706b5ba0d863b241668038be9eef67afbfaabac:glotzerlab_quickhull/hoomd/extern/quickhull \ + glotzerlab:random123:7f2371b8c597a486cd33fb421a196d78efe08043:glotzerlab_random123/hoomd/extern/random123 \ + glotzerlab:HIP:849fb35f674c12f7c534153e2656b27997641866:glotzerlab_HIP/hoomd/extern/HIP \ + glotzerlab:hipCUB:c70e19332a8402049b3359b409e50220a759c42d:glotzerlab_hipCUB/hoomd/extern/hipCUB \ + mphowardlab:neighbor:ba0f06869b766066a7068852fa3b8c5fa746f71f:mphowardlab_neighbor/hoomd/extern/neighbor \ + mphowardlab:hipper:b6da049a516ada03e4e1b66ca6b4c2c7c9668595:mphowardlab_hipper1/hoomd/extern/hipper \ + glotzerlab:hoomd-examples:5a5e4e11e96397b761e90b27983cc38e2fb1a324:glotzerlab_hoomd_examples/sphinx-doc/tutorial \ + mphowardlab:hipper:b6da049a516ada03e4e1b66ca6b4c2c7c9668595:mphowardlab_hipper2/hoomd/extern/neighbor/extern/hipper + +SHEBANG_GLOB= *.sh + +CMAKE_OFF= BUILD_TESTING + +LDFLAGS+= -lexecinfo + +OPTIONS_DEFINE= MPI TBB +OPTIONS_DEFAULT= MPI TBB +OPTIONS_SUB= yes + +MPI_CMAKE_BOOL= ENABLE_MPI +MPI_BUILD_DEPENDS= cereal>0:devel/cereal +MPI_LIB_DEPENDS= libmpi.so:net/mpich + +TBB_DESC= Enable support for Threading Building Blocks (TBB) +TBB_CMAKE_BOOL= ENABLE_TBB +TBB_LIB_DEPENDS= libtbb.so:devel/onetbb + +.include diff --git a/science/py-hoomd-blue/distinfo b/science/py-hoomd-blue/distinfo new file mode 100644 index 000000000000..4452bb97ba91 --- /dev/null +++ b/science/py-hoomd-blue/distinfo @@ -0,0 +1,27 @@ +TIMESTAMP = 1642744229 +SHA256 (glotzerlab-hoomd-blue-v3.0.0-beta.13_GH0.tar.gz) = e655a9afc7a8f7fe668552e0ffd9ba4a38884e791afd8ab45d81cc0df614fb40 +SIZE (glotzerlab-hoomd-blue-v3.0.0-beta.13_GH0.tar.gz) = 2525133 +SHA256 (glotzerlab-libgetar-85de0f2355ea938474452aaf6bb78904a91293ec_GH0.tar.gz) = 12815869b556c09f537e3d5ebed830298c61d458a8c967a60f7af607201750ed +SIZE (glotzerlab-libgetar-85de0f2355ea938474452aaf6bb78904a91293ec_GH0.tar.gz) = 2600137 +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 +SIZE (glotzerlab-nano-signal-slot-34223a4a7e97f8e114ef007e5360cf7a71265da3_GH0.tar.gz) = 4748 +SHA256 (glotzerlab-cub-c3cceac115c072fb63df1836ff46d8c60d9eb304_GH0.tar.gz) = ecb8b5b7c2e9493b1661cf023b29edcf5cdb80de7033e90f286501251e293b97 +SIZE (glotzerlab-cub-c3cceac115c072fb63df1836ff46d8c60d9eb304_GH0.tar.gz) = 385598 +SHA256 (glotzerlab-quickhull-a706b5ba0d863b241668038be9eef67afbfaabac_GH0.tar.gz) = 5596540c3c8ecc7bd4c849ae6ad0d755f6435582d181dddad510c771df8db370 +SIZE (glotzerlab-quickhull-a706b5ba0d863b241668038be9eef67afbfaabac_GH0.tar.gz) = 15850 +SHA256 (glotzerlab-random123-7f2371b8c597a486cd33fb421a196d78efe08043_GH0.tar.gz) = c96b9240953197387977244858d624c81bef15d74c5badd77a07c8d29cb30a8e +SIZE (glotzerlab-random123-7f2371b8c597a486cd33fb421a196d78efe08043_GH0.tar.gz) = 648611 +SHA256 (glotzerlab-HIP-849fb35f674c12f7c534153e2656b27997641866_GH0.tar.gz) = 14b0f3bd698029ce34d0b7c14ed2ed3a3d0551c9f8660cdd84a25297615c8bf5 +SIZE (glotzerlab-HIP-849fb35f674c12f7c534153e2656b27997641866_GH0.tar.gz) = 898907 +SHA256 (glotzerlab-hipCUB-c70e19332a8402049b3359b409e50220a759c42d_GH0.tar.gz) = f3dbd921ea8c5fe9068d6d9e6e9112c11c7e18488169ce48423d9fdb014536c6 +SIZE (glotzerlab-hipCUB-c70e19332a8402049b3359b409e50220a759c42d_GH0.tar.gz) = 110500 +SHA256 (mphowardlab-neighbor-ba0f06869b766066a7068852fa3b8c5fa746f71f_GH0.tar.gz) = 089129a1539d8e993f725017f1aadc60f9e40116e8a65dfbe70b0df9ac2d7cf3 +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-5a5e4e11e96397b761e90b27983cc38e2fb1a324_GH0.tar.gz) = 9fe5ed481937103e1d9ffa60f1c6ec46f2e93647f4a88681e132223d5133a951 +SIZE (glotzerlab-hoomd-examples-5a5e4e11e96397b761e90b27983cc38e2fb1a324_GH0.tar.gz) = 5054053 +SHA256 (mphowardlab-hipper-b6da049a516ada03e4e1b66ca6b4c2c7c9668595_GH0.tar.gz) = c64a484884eaab3eb9fd8f7b27b144a7bfadfeab101e95d82bc2a6f7e4fb7cec +SIZE (mphowardlab-hipper-b6da049a516ada03e4e1b66ca6b4c2c7c9668595_GH0.tar.gz) = 20228 diff --git a/science/py-hoomd-blue/files/patch-CMake_hoomd_HOOMDMPISetup.cmake b/science/py-hoomd-blue/files/patch-CMake_hoomd_HOOMDMPISetup.cmake new file mode 100644 index 000000000000..51c295f79964 --- /dev/null +++ b/science/py-hoomd-blue/files/patch-CMake_hoomd_HOOMDMPISetup.cmake @@ -0,0 +1,11 @@ +--- CMake/hoomd/HOOMDMPISetup.cmake.orig 2022-01-21 08:21:04 UTC ++++ CMake/hoomd/HOOMDMPISetup.cmake +@@ -13,7 +13,7 @@ if (ENABLE_MPI) + + find_path(cereal_INCLUDE_DIR NAMES cereal/cereal.hpp + PATHS ${CMAKE_INSTALL_PREFIX}/include) +- add_library(cereal INTERFACE IMPORTED) ++ #add_library(cereal INTERFACE IMPORTED) + set_target_properties(cereal PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${cereal_INCLUDE_DIR}") + find_package_message(cereal "Could not find cereal, assuming it is on a default path" "[${cereal_INCLUDE_DIR}]") + endif() diff --git a/science/py-hoomd-blue/files/patch-hoomd_CMakeLists.txt b/science/py-hoomd-blue/files/patch-hoomd_CMakeLists.txt new file mode 100644 index 000000000000..0e99b6d6de1b --- /dev/null +++ b/science/py-hoomd-blue/files/patch-hoomd_CMakeLists.txt @@ -0,0 +1,11 @@ +--- hoomd/CMakeLists.txt.orig 2022-01-21 08:28:13 UTC ++++ hoomd/CMakeLists.txt +@@ -338,7 +338,7 @@ endif() + # Libraries and compile definitions for MPI enabled builds + if (ENABLE_MPI) + target_compile_definitions(_hoomd PUBLIC ENABLE_MPI) +- target_link_libraries(_hoomd PUBLIC MPI::MPI_CXX cereal) ++ target_link_libraries(_hoomd PUBLIC MPI::MPI_CXX) + + if (ENABLE_MPI_CUDA) + target_compile_definitions(_hoomd PUBLIC ENABLE_MPI_CUDA) diff --git a/science/py-hoomd-blue/pkg-descr b/science/py-hoomd-blue/pkg-descr new file mode 100644 index 000000000000..7191197adb1c --- /dev/null +++ b/science/py-hoomd-blue/pkg-descr @@ -0,0 +1,8 @@ +HOOMD-blue is a general-purpose particle simulation toolkit, +implementing molecular dynamics and hard particle Monte Carlo +optimized for fast execution on both GPUs and CPUs. As a Python +package, HOOMD-blue gives you the flexibility to create custom +initialization routines, control simulation parameters, perform in +situ analysis, use interactive notebooks, and more. + +WWW: https://glotzerlab.engin.umich.edu/hoomd-blue/ diff --git a/science/py-hoomd-blue/pkg-plist b/science/py-hoomd-blue/pkg-plist new file mode 100644 index 000000000000..dcad54bf5394 --- /dev/null +++ b/science/py-hoomd-blue/pkg-plist @@ -0,0 +1,952 @@ +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 +lib/cmake/hoomd/hoomd-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/cmake/hoomd/hoomd-targets.cmake +%%PYTHON_SITELIBDIR%%/hoomd/__init__.py +%%PYTHON_SITELIBDIR%%/hoomd/_compile.py +%%PYTHON_SITELIBDIR%%/hoomd/_hoomd%%PYTHON_EXT_SUFFIX%%.so +%%PYTHON_SITELIBDIR%%/hoomd/box.py +%%PYTHON_SITELIBDIR%%/hoomd/communicator.py +%%PYTHON_SITELIBDIR%%/hoomd/conftest.py +%%PYTHON_SITELIBDIR%%/hoomd/custom/__init__.py +%%PYTHON_SITELIBDIR%%/hoomd/custom/custom_action.py +%%PYTHON_SITELIBDIR%%/hoomd/custom/custom_operation.py +%%PYTHON_SITELIBDIR%%/hoomd/data/__init__.py +%%PYTHON_SITELIBDIR%%/hoomd/data/array.py +%%PYTHON_SITELIBDIR%%/hoomd/data/array_view.py +%%PYTHON_SITELIBDIR%%/hoomd/data/collections.py +%%PYTHON_SITELIBDIR%%/hoomd/data/local_access.py +%%PYTHON_SITELIBDIR%%/hoomd/data/local_access_cpu.py +%%PYTHON_SITELIBDIR%%/hoomd/data/local_access_gpu.py +%%PYTHON_SITELIBDIR%%/hoomd/data/parameterdicts.py +%%PYTHON_SITELIBDIR%%/hoomd/data/smart_default.py +%%PYTHON_SITELIBDIR%%/hoomd/data/syncedlist.py +%%PYTHON_SITELIBDIR%%/hoomd/data/typeconverter.py +%%PYTHON_SITELIBDIR%%/hoomd/data/typeparam.py +%%PYTHON_SITELIBDIR%%/hoomd/dem/__init__.py 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