Date: Mon, 20 Aug 2018 07:44:54 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r477634 - in head/science: . qmcpack qmcpack/files Message-ID: <201808200744.w7K7isA2091338@repo.freebsd.org>
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Author: yuri Date: Mon Aug 20 07:44:54 2018 New Revision: 477634 URL: https://svnweb.freebsd.org/changeset/ports/477634 Log: New port: science/qmcpack: Many-body ab initio Quantum Monte Carlo code for quantum chemstry Added: head/science/qmcpack/ head/science/qmcpack/Makefile (contents, props changed) head/science/qmcpack/distinfo (contents, props changed) head/science/qmcpack/files/ head/science/qmcpack/files/patch-CMakeLists.txt (contents, props changed) head/science/qmcpack/pkg-descr (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Mon Aug 20 07:42:14 2018 (r477633) +++ head/science/Makefile Mon Aug 20 07:44:54 2018 (r477634) @@ -217,6 +217,7 @@ SUBDIR += pycdf SUBDIR += pynn SUBDIR += qcl + SUBDIR += qmcpack SUBDIR += qtresistors SUBDIR += quantum-espresso SUBDIR += rdkit Added: head/science/qmcpack/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qmcpack/Makefile Mon Aug 20 07:44:54 2018 (r477634) @@ -0,0 +1,35 @@ +# $FreeBSD$ + +PORTNAME= qmcpack +DISTVERSIONPREFIX= v +DISTVERSION= 3.5.0 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Many-body ab initio Quantum Monte Carlo code for quantum chemstry + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libboost_system.so:devel/boost-libs \ + libfftw3.so:math/fftw3 \ + libhdf5.so:science/hdf5 \ + libmpich.so:net/mpich2 \ + libomp.so:devel/openmp \ + libopenblas.so:math/openblas \ + libsz.so:science/szip + +USES= cmake:outsource compiler:c++11-lang fortran localbase:ldflags pkgconfig +USE_GITHUB= yes +GH_ACCOUNT= ${PORTNAME:tu} +USE_GNOME= libxml2 + +PROGS= convert4qmc extract-eshdf-kvectors getSupercell qmcpack +PLIST_FILES= ${PROGS:C/^/bin\//} + +do-install: +.for p in ${PROGS} + ${INSTALL_PROGRAM} ${BUILD_WRKSRC}/bin/${p} ${STAGEDIR}${PREFIX}/bin +.endfor + +.include <bsd.port.mk> Added: head/science/qmcpack/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qmcpack/distinfo Mon Aug 20 07:44:54 2018 (r477634) @@ -0,0 +1,3 @@ +TIMESTAMP = 1534746662 +SHA256 (QMCPACK-qmcpack-v3.5.0_GH0.tar.gz) = 5e107bcf39df8cd04ec1cf647394937ea4881dbac76129c256a4409179ead138 +SIZE (QMCPACK-qmcpack-v3.5.0_GH0.tar.gz) = 90264770 Added: head/science/qmcpack/files/patch-CMakeLists.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qmcpack/files/patch-CMakeLists.txt Mon Aug 20 07:44:54 2018 (r477634) @@ -0,0 +1,20 @@ +--- CMakeLists.txt.orig 2018-08-01 22:48:30 UTC ++++ CMakeLists.txt +@@ -174,7 +174,7 @@ CHECK_INCLUDE_FILE(unistd.h HAVE_UNISTD_ + # MPIP_PROFILE profile mpi performance + ###################################################################### + SET(QMC_ADIOS 0 CACHE BOOL "Build with ADIOS") +-SET(BUILD_UNIT_TESTS 1 CACHE BOOL "Build unit tests") ++SET(BUILD_UNIT_TESTS 0 CACHE BOOL "Build unit tests") + SET(BUILD_SANDBOX 1 CACHE BOOL "Build sandbox tests and miniapps") + SET(BUILD_LMYENGINE_INTERFACE 1 CACHE BOOL "Build LMY engine") + IF (QMC_CUDA AND BUILD_LMYENGINE_INTERFACE) +@@ -909,7 +909,7 @@ ENDIF(QMC_ADIOS) + + SUBDIRS(src) + +-IF(NOT(QMC_BUILD_LEVEL GREATER 4)) ++IF(FALSE AND NOT(QMC_BUILD_LEVEL GREATER 4)) + SUBDIRS(tests) + SUBDIRS(examples) + IF(IS_DIRECTORY "${PROJECT_SOURCE_DIR}/nexus") Added: head/science/qmcpack/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/qmcpack/pkg-descr Mon Aug 20 07:44:54 2018 (r477634) @@ -0,0 +1,13 @@ +QMCPACK is an open-source, high-performance electronic structure code that +implements numerous Quantum Monte Carlo algorithms. Its main applications are +electronic structure calculations of molecular, periodic 2D and periodic 3D +solid-state systems. Variational Monte Carlo (VMC), diffusion Monte Carlo (DMC) +and a number of other advanced QMC algorithms are implemented. + +By directly solving the Schrodinger equation, QMC methods offer greater accuracy +than methods such as density functional theory, but at a trade-off of much +greater computational expense. Distinct from many other correlated many-body +methods, QMC methods are readily applicable to both bulk (periodic) and isolated +molecular systems. + +WWW: https://www.qmcpack.org/
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