Date: Thu, 13 Jan 2022 04:40:27 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 562a8eaddf08 - main - science/qmcpack: Update 3.12.0-217 -> 3.12.0-244 Message-ID: <202201130440.20D4eRbr089440@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=562a8eaddf08cc13fcb3e5255eecef21015c2cff commit 562a8eaddf08cc13fcb3e5255eecef21015c2cff Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2022-01-13 04:38:47 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2022-01-13 04:40:22 +0000 science/qmcpack: Update 3.12.0-217 -> 3.12.0-244 Add the NEXUS option that installs the Nexus utility used to orchestrate qmcpack workflow. --- science/qmcpack/Makefile | 33 ++++++++++++++++++++++++++---- science/qmcpack/distinfo | 6 +++--- science/qmcpack/files/patch-CMakeLists.txt | 11 ++++++++++ 3 files changed, 43 insertions(+), 7 deletions(-) diff --git a/science/qmcpack/Makefile b/science/qmcpack/Makefile index a887f21d5dfd..bdc11b19bb12 100644 --- a/science/qmcpack/Makefile +++ b/science/qmcpack/Makefile @@ -1,7 +1,7 @@ PORTNAME= qmcpack DISTVERSIONPREFIX= v -DISTVERSION= 3.12.0-217 # 3.12.0 is broken: https://github.com/QMCPACK/qmcpack/issues/3698 -DISTVERSIONSUFFIX= -g0297e8705 +DISTVERSION= 3.12.0-244 # 3.12.0 is broken: https://github.com/QMCPACK/qmcpack/issues/3698 +DISTVERSIONSUFFIX= -ga6ecd880c CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -20,13 +20,16 @@ LIB_DEPENDS= libboost_system.so:devel/boost-libs \ libopenblas.so:math/openblas \ libsz.so:science/szip -USES= cmake:testing compiler:c++11-lang fortran gnome localbase:ldflags pkgconfig python:build +USES= cmake:testing compiler:c++11-lang fortran gnome localbase:ldflags pkgconfig python:build shebangfix USE_GNOME= libxml2 USE_GITHUB= yes GH_ACCOUNT= ${PORTNAME:tu} +SHEBANG_FILES= ${NEXUS_PLIST_FILES:C/^/nexus\//} + CMAKE_OFF= BUILD_UNIT_TESTS +CMAKE_ARGS= -DFREEBSD_PYTHON_VER=${PYTHON_VER} CMAKE_TESTING_ON= BUILD_UNIT_TESTS # at least 3 testcases are known to fail CXXFLAGS+= -I${LOCALBASE}/include/catch2 @@ -34,6 +37,28 @@ CXXFLAGS+= -I${LOCALBASE}/include/catch2 PROGS= convert4qmc convertpw4qmc qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings PLIST_FILES= ${PROGS:C/^/bin\//} -BINARY_ALIAS= python=${PYTHON_CMD} +BINARY_ALIAS= python=${PYTHON_CMD} python3=${PYTHON_CMD} + +OPTIONS_DEFINE= NEXUS +OPTIONS_DEFAULT= NEXUS +OPTIONS_SUB= yes + +NEXUS_DESC= Install Nexus (workflow utility) alongside QMCPACK +NEXUS_CMAKE_BOOL= INSTALL_NEXUS +NEXUS_CMAKE_USES= python +NEXUS_PY_DEPENDS= ${PYNUMPY} \ + ${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pandas>0:math/py-pandas@${PY_FLAVOR} \ + ${PYTHON_PKGNAMEPREFIX}pyscf>0:science/py-pyscf@${PY_FLAVOR} +NEXUS_BUILD_DEPENDS= ${NEXUS_PY_DEPENDS} +NEXUS_RUN_DEPENDS= ${NEXUS_PY_DEPENDS} +NEXUS_PLIST_FILES= bin/eshdf \ + bin/nxs-redo \ + bin/nxs-sim \ + bin/nxs-test \ + bin/qdens \ + bin/qdens-radial \ + bin/qmc-fit \ + bin/qmca .include <bsd.port.mk> diff --git a/science/qmcpack/distinfo b/science/qmcpack/distinfo index 9cb02328b195..10fe896442de 100644 --- a/science/qmcpack/distinfo +++ b/science/qmcpack/distinfo @@ -1,3 +1,3 @@ -TIMESTAMP = 1641587706 -SHA256 (QMCPACK-qmcpack-v3.12.0-217-g0297e8705_GH0.tar.gz) = 25801b4b792493dd18b26c7b066ddef6cace3b41699aa0d963998ac5e62bfe63 -SIZE (QMCPACK-qmcpack-v3.12.0-217-g0297e8705_GH0.tar.gz) = 114729126 +TIMESTAMP = 1642029544 +SHA256 (QMCPACK-qmcpack-v3.12.0-244-ga6ecd880c_GH0.tar.gz) = 4902b7d87a9e91cc13670625d5e6be26838871f1cc72049f90169ee33a1b3f75 +SIZE (QMCPACK-qmcpack-v3.12.0-244-ga6ecd880c_GH0.tar.gz) = 114740685 diff --git a/science/qmcpack/files/patch-CMakeLists.txt b/science/qmcpack/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..e3e42be39800 --- /dev/null +++ b/science/qmcpack/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2022-01-13 02:13:14 UTC ++++ CMakeLists.txt +@@ -1006,7 +1006,7 @@ include(CTest) + #------------------------------------------------------------------- + # Verify Python3 available + #------------------------------------------------------------------- +-find_package(Python3) ++find_package(Python3 ${FREEBSD_PYTHON_VER} EXACT) + if(NOT Python3_FOUND) + message(FATAL_ERROR "Could not find required python3") + endif(NOT Python3_FOUND)
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