diff --git a/science/qmcpack/Makefile b/science/qmcpack/Makefile index 01eea1551dd0..b07939ccc16d 100644 --- a/science/qmcpack/Makefile +++ b/science/qmcpack/Makefile @@ -1,62 +1,61 @@ PORTNAME= qmcpack DISTVERSIONPREFIX= v -DISTVERSION= 3.12.0-244 # 3.12.0 is broken: https://github.com/QMCPACK/qmcpack/issues/3698 -DISTVERSIONSUFFIX= -ga6ecd880c +DISTVERSION= 3.13.0 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org COMMENT= Many-body ab initio Quantum Monte Carlo code for quantum chemistry LICENSE= BSD3CLAUSE LICENSE_FILE= ${WRKSRC}/LICENSE BROKEN_i386= undefined reference to `__atomic_load' LIB_DEPENDS= libboost_system.so:devel/boost-libs \ libfftw3.so:math/fftw3 \ libhdf5.so:science/hdf5 \ libmpich.so:net/mpich \ libopenblas.so:math/openblas \ libsz.so:science/szip USES= cmake:testing compiler:c++17-lang fortran gnome localbase:ldflags pkgconfig 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 -PROGS= convert4qmc convertpw4qmc qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings +PROGS= convert4qmc convertpw4qmc gpaw4qmcpack.py ppconvert qmc-check-affinity qmc-extract-eshdf-kvectors qmc-get-supercell qmcfinitesize qmcpack qmcpack.settings PLIST_FILES= ${PROGS:C/^/bin\//} BINARY_ALIAS= python=${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_USES= python NEXUS_USES_OFF= python:build 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 diff --git a/science/qmcpack/distinfo b/science/qmcpack/distinfo index 10fe896442de..55dc696337d2 100644 --- a/science/qmcpack/distinfo +++ b/science/qmcpack/distinfo @@ -1,3 +1,3 @@ -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 +TIMESTAMP = 1645984030 +SHA256 (QMCPACK-qmcpack-v3.13.0_GH0.tar.gz) = 512a16a946a7759399b31d85994cb51f3f24e80770cb08c0b9f6163be0e9ef65 +SIZE (QMCPACK-qmcpack-v3.13.0_GH0.tar.gz) = 116013915