Date: Mon, 19 Nov 2018 21:56:10 +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: r485365 - in head/science: . berkeleygw berkeleygw/files Message-ID: <201811192156.wAJLuA8N003945@repo.freebsd.org>
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Author: yuri Date: Mon Nov 19 21:56:09 2018 New Revision: 485365 URL: https://svnweb.freebsd.org/changeset/ports/485365 Log: New port: science/berkeleygw: Scientific program aimed at the ab initio virtual experimentation Only a serial version for now. Added: head/science/berkeleygw/ head/science/berkeleygw/Makefile (contents, props changed) head/science/berkeleygw/distinfo (contents, props changed) head/science/berkeleygw/files/ head/science/berkeleygw/files/patch-LOGO_print__logo.sh (contents, props changed) head/science/berkeleygw/files/patch-Makefile (contents, props changed) head/science/berkeleygw/files/patch-bin_assemble__manual.sh (contents, props changed) head/science/berkeleygw/files/patch-config_generic.serial.freebsd.mk (contents, props changed) head/science/berkeleygw/pkg-descr (contents, props changed) head/science/berkeleygw/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Mon Nov 19 21:40:15 2018 (r485364) +++ head/science/Makefile Mon Nov 19 21:56:09 2018 (r485365) @@ -32,6 +32,7 @@ SUBDIR += avogadro2 SUBDIR += avogadrolibs SUBDIR += bagel + SUBDIR += berkeleygw SUBDIR += bddsolve SUBDIR += bodr SUBDIR += brian Added: head/science/berkeleygw/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/Makefile Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,35 @@ +# $FreeBSD$ + +PORTNAME= BerkeleyGW +DISTVERSION= 2.0.0 +CATEGORIES= science +MASTER_SITES= https://berkeley.box.com/shared/static/ +DISTFILES= wkqu37wu77tll53r8t1soe6ozqja67yy.gz + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Scientific program aimed at the ab initio virtual experimentation + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/license.txt + +LIB_DEPENDS= libfftw3.so:math/fftw3 + +USES= blaslapack:openblas gmake fortran python shebangfix +SHEBANG_GLOB= *.sh *.py *awk + +WRKSRC= ${WRKDIR}/BGW-${DISTVERSION} +BINARY_ALIAS= make=${GMAKE} gcc=${CC} +MAKE_ARGS= FREEBSD_GCC_DEFAULT=${GCC_DEFAULT} FREEBSD_PREFIX=${PREFIX} INSTDIR=${STAGEDIR}${PREFIX} + +OPTIONS_DEFINE= DOCS EXAMPLES + +EXAMPLES_MAKE_ARGS= INSTALL_EXAMPLES=yes + +PORTEXAMPLES= * + +post-patch: + @${LN} -s ${WRKSRC}/config/generic.serial.freebsd.mk ${WRKSRC}/arch.mk + @${LN} -s ${WRKSRC}/flavor_real.mk ${WRKSRC}/flavor.mk + @${FIND} ${WRKSRC} -name "script*" -o -name "*.scr" | ${XARGS} ${REINPLACE_CMD} -i '' 's|#! */bin/bash.*|#!/bin/sh|' + +.include <bsd.port.mk> Added: head/science/berkeleygw/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/distinfo Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,3 @@ +TIMESTAMP = 1535150795 +SHA256 (wkqu37wu77tll53r8t1soe6ozqja67yy.gz) = 887146cc6598a509a6d2a7b5044d12ebc5a4a2c7b028513f247fe62cf0861563 +SIZE (wkqu37wu77tll53r8t1soe6ozqja67yy.gz) = 71864027 Added: head/science/berkeleygw/files/patch-LOGO_print__logo.sh ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/files/patch-LOGO_print__logo.sh Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,8 @@ +--- LOGO/print_logo.sh.orig 2018-11-19 21:21:44 UTC ++++ LOGO/print_logo.sh +@@ -1,4 +1,4 @@ +-#!/bin/bash -l ++#!/bin/sh + + #FHJ: Logo generated with jp2a utility. See LOGO/donkey2ascii.sh. + #FHJ: Banner was manually generated. It is based on the output of Figlet with font "Varsity" Added: head/science/berkeleygw/files/patch-Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/files/patch-Makefile Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,31 @@ +--- Makefile.orig 2018-06-01 08:57:02 UTC ++++ Makefile +@@ -106,7 +106,7 @@ all-flavors: + manual: printsvninfo + bin/assemble_manual.sh > documentation/users/manual.html + +-install: all ++install: + ifdef INSTDIR + mkdir -p $(INSTDIR)/bin + install bin/*.x $(INSTDIR)/bin/ +@@ -119,12 +119,16 @@ ifdef INSTDIR + mkdir -p $(INSTDIR)/include + install library/*.mod $(INSTDIR)/include/ + +- mkdir -p $(INSTDIR)/share + mkdir -p $(INSTDIR)/share/BerkeleyGW ++ mkdir -p $(INSTDIR)/share/doc/BerkeleyGW + # install cannot work on a whole directory +- cp -rf examples $(INSTDIR)/share/BerkeleyGW/ ++ifdef INSTALL_EXAMPLES ++ mkdir -p $(INSTDIR)/share/examples/BerkeleyGW ++ cp -rf examples $(INSTDIR)/share/examples/BerkeleyGW ++ find $(INSTDIR)/share/examples/BerkeleyGW -type d -empty -delete ++endif + cp -rf testsuite $(INSTDIR)/share/BerkeleyGW/ +- install manual.html $(INSTDIR)/share/BerkeleyGW/ ++ install documentation/users/manual.html $(INSTDIR)/share/doc/BerkeleyGW/ + else + $(error Error: Please define installation prefix INSTDIR via 'make install INSTDIR='.) + endif Added: head/science/berkeleygw/files/patch-bin_assemble__manual.sh ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/files/patch-bin_assemble__manual.sh Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,8 @@ +--- bin/assemble_manual.sh.orig 2018-11-19 21:30:43 UTC ++++ bin/assemble_manual.sh +@@ -1,4 +1,4 @@ +-#!/bin/bash -l ++#!/bin/sh + + # Assemble README and .inp files into a crude manual. + # Usage: bin/assemble_manual.sh > manual.html Added: head/science/berkeleygw/files/patch-config_generic.serial.freebsd.mk ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/files/patch-config_generic.serial.freebsd.mk Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,37 @@ +--- config/generic.serial.freebsd.mk.orig 2018-06-01 08:57:02 UTC ++++ config/generic.serial.freebsd.mk +@@ -19,24 +19,24 @@ MATHFLAG = -DUSEFFTW3 -DUNPACKED + #DEBUGFLAG = -DDEBUG + + MAKE = gmake +-FCPP = cpp47 -C +-F90free = gfortran47 -ffree-form -ffree-line-length-none +-LINK = gfortran47 ++FCPP = $(FREEBSD_PREFIX)/bin/cpp$(FREEBSD_GCC_DEFAULT) -C ++F90free = $(FC) -ffree-form -ffree-line-length-none ++LINK = $(FC) + FOPTS = -O3 + FNOOPTS = $(FOPTS) + MOD_OPT = -J + INCFLAG = -I + +-CC_COMP = g++47 +-C_COMP = gcc47 +-C_LINK = g++47 +-C_OPTS = -O3 ++CC_COMP = $(CXX) ++C_COMP = $(CC) ++C_LINK = $(CXX) ++C_OPTS = $(CFLAGS) + C_DEBUGFLAG = + + REMOVE = /bin/rm -f + + # Math Libraries + # +-FFTWLIB = -L/usr/local/lib/ -lfftw3 +-FFTWINCLUDE = /usr/local/include +-LAPACKLIB = -L/usr/local/lib/ -llapack -lblas ++FFTWLIB = -L$(FREEBSD_PREFIX)/lib/ -lfftw3 ++FFTWINCLUDE = $(FREEBSD_PREFIX)/include ++LAPACKLIB = -L$(FREEBSD_PREFIX)/lib/ -lopenblas Added: head/science/berkeleygw/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/pkg-descr Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,17 @@ +The BerkeleyGW package is a set of computer codes that calculates the +quasiparticle properties and the optical responses of a large variety of +materials from bulk periodic crystals to nanostructures such as slabs, wires and +molecules. The package takes as input the mean-field results from various +electronic structure codes such as the Kohn-Sham DFT eigenvalues and +eigenvectors computed with PARATEC, Quantum ESPRESSO, SIESTA, PARSEC, Abinit, +Octopus, or TBPW (aka EPM). The package consists of the three main component +codes: +* Epsilon computes the irreducible polarizability in the Random Phase + Approximation and uses it to generate the dielectric matrix and its inverse. +* Sigma computes the self-energy corrections to the DFT eigenenergies using the + GW approximation of Hedin and Lundqvist, applying the first-principles + methodology of Hybertsen and Louie within the generalized plasmon-pole model + for the frequency-dependent dielectric matrix. +* BSE solves the Bethe-Salpeter equation for correlated electron-hole excitations. + +WWW: https://berkeleygw.org Added: head/science/berkeleygw/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/berkeleygw/pkg-plist Mon Nov 19 21:56:09 2018 (r485365) @@ -0,0 +1,339 @@ +bin/abi2bgw.x +bin/abi2bgw_nc_h5.py +bin/absorption.real.x +bin/assemble_manual.sh +bin/average.py +bin/backport.sh +bin/bgw2para.real.x +bin/bseascbin.real.x +bin/bsebinasc.real.x +bin/bsemat_check.real.x +bin/bsemat_hdf5_upgrade.py +bin/common.py +bin/compare_wfns.py +bin/convert.py +bin/data-file2gsphere.py +bin/data-file2kgrid.py +bin/degeneracy_check.x +bin/epm.x +bin/epm2bgw.x +bin/eps0sym.real.x +bin/epsascbin.real.x +bin/epsbinasc.real.x +bin/epsilon.real.x +bin/epsinvomega.real.x +bin/epsmat_hdf5_merge.py +bin/epsmat_merge.real.x +bin/epsomega.real.x +bin/eqp.py +bin/fix_occ.x +bin/gsphere.py +bin/icm.x +bin/inteqp.real.x +bin/kernel.real.x +bin/kgrid.x +bin/kptlist.pl +bin/link.py +bin/mako_preprocess.py +bin/matrix.py +bin/matter.py +bin/mf_convert.x +bin/mf_convert_wrapper.sh +bin/nonlinearoptics.real.x +bin/offdiag.real.x +bin/parabands.real.x +bin/ploteps.real.x +bin/plotxct.real.x +bin/printchi.real.x +bin/printsvninfo.x +bin/qp_shifts.py +bin/qptlist.pl +bin/rho2cd.x +bin/sapo.real.x +bin/scissors2eqp.x +bin/setup_bse_subsample.x +bin/siesta2bgw.real.x +bin/sig2wan.x +bin/sigma.real.x +bin/split_spin.real.x +bin/split_up_epsilon_pts.py +bin/split_up_sigma_pts.py +bin/subsample_plan.x +bin/sum_degenerate_excitons.py +bin/summarize_eigenvectors.real.x +bin/surface.x +bin/volume.py +bin/wfn_dotproduct.x +bin/wfn_rho_vxc_info.x +bin/wfn_time_reversal.x +bin/wfnmerge.x +include/intrinsics_m.mod +include/message_m.mod +include/nrtype_m.mod +include/peinfo_m.mod +include/typedefs_m.mod +include/wfn_rho_vxc_io_m.mod +lib/libBGW_wfn.a +%%DATADIR%%/testsuite/AlAs-DFT/ABINIT_dft.tgz +%%DATADIR%%/testsuite/AlAs-DFT/AlAs.test +%%DATADIR%%/testsuite/AlAs-DFT/abi2bgw_gridk.inp +%%DATADIR%%/testsuite/AlAs-DFT/abi2bgw_gridkq.inp +%%DATADIR%%/testsuite/AlAs-DFT/eps0mat_old2hdf5_hl.inp +%%DATADIR%%/testsuite/AlAs-DFT/eps0mat_old2hdf5_ra.inp +%%DATADIR%%/testsuite/AlAs-DFT/epsilon_gn.inp +%%DATADIR%%/testsuite/AlAs-DFT/epsilon_hl.inp +%%DATADIR%%/testsuite/AlAs-DFT/epsilon_ra.inp +%%DATADIR%%/testsuite/AlAs-DFT/epsmat_hl_old.tgz 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