Date: Wed, 18 Jul 2018 21:47:12 +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: r474904 - in head/science: . quantum-espresso quantum-espresso/files Message-ID: <201807182147.w6ILlCun044271@repo.freebsd.org>
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Author: yuri Date: Wed Jul 18 21:47:12 2018 New Revision: 474904 URL: https://svnweb.freebsd.org/changeset/ports/474904 Log: New port: science/quantum-espresso: Package for research in electronic structure, simulation, optimization Added: head/science/quantum-espresso/ head/science/quantum-espresso/Makefile (contents, props changed) head/science/quantum-espresso/distinfo (contents, props changed) head/science/quantum-espresso/files/ head/science/quantum-espresso/files/patch-clib_stack.c (contents, props changed) head/science/quantum-espresso/files/patch-install_extlibs__makefile (contents, props changed) head/science/quantum-espresso/pkg-descr (contents, props changed) head/science/quantum-espresso/pkg-plist (contents, props changed) Modified: head/science/Makefile Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Wed Jul 18 21:39:06 2018 (r474903) +++ head/science/Makefile Wed Jul 18 21:47:12 2018 (r474904) @@ -218,6 +218,7 @@ SUBDIR += pynn SUBDIR += qcl SUBDIR += qtresistors + SUBDIR += quantum-espresso SUBDIR += rdkit SUBDIR += rmf SUBDIR += rubygem-ai4r Added: head/science/quantum-espresso/Makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/Makefile Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,58 @@ +# $FreeBSD$ + +PORTNAME= quantum-espresso +DISTVERSIONPREFIX= qe- +DISTVERSION= 6.3 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for research in electronic structure, simulation, optimization + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/License + +BUILD_DEPENDS= fox-xml>0:textproc/fox-xml \ + bash:shells/bash +LIB_DEPENDS= libmpich.so:net/mpich2 \ + libblas.so:math/blas \ + liblapack.so:math/lapack + +USES= fortran gmake python shebangfix +SHEBANG_FILES= configure PW/tools/cell2ibrav.py +GNU_CONFIGURE= yes +USE_GITHUB= yes +GH_ACCOUNT= QEF +GH_PROJECT= q-e +ALL_TARGET= all + +MAKE_ARGS= TOPDIR=${WRKSRC} +BINARY_ALIAS= make=gmake cpp=/usr/local/bin/cpp${GCC_DEFAULT} +FFLAGS+= -x f95-cpp-input +LDFLAGS+= ${LOCALBASE}/lib/gcc${GCC_DEFAULT}/libgfortran.so -lm + +MAKE_JOBS_UNSAFE= yes # https://github.com/QEF/q-e/issues/9 + +post-extract: + @${RM} ${WRKSRC}/archive/lapack-3.6.1.tgz + +post-patch: + @cd ${WRKSRC} && ${MKDIR} FoX && ${LN} -s ${LOCALBASE}/include FoX/finclude + +pre-build: + @${REINPLACE_CMD} -i '' -e ' \ + s|$$(CPP) $$(CPPFLAGS)|$$(CPP) -P -traditional $$(CPPFLAGS)| ; \ + s|LD *=.*|LD=${CC}| ; \ + s|LAPACK_LIBS *=.*|LAPACK_LIBS=-L${LOCALBASE}/lib -llapack -lblas|' \ + ${WRKSRC}/make.inc + +do-install: + cd ${WRKSRC}/bin && \ + for e in `ls`; do \ + if [ $$e = "cell2ibrav.x" -o $$e = "iotk" ]; then \ + ${INSTALL_SCRIPT} $$e ${STAGEDIR}${PREFIX}/bin; \ + else \ + ${INSTALL_PROGRAM} $$e ${STAGEDIR}${PREFIX}/bin; \ + fi; \ + done; + +.include <bsd.port.mk> Added: head/science/quantum-espresso/distinfo ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/distinfo Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,3 @@ +TIMESTAMP = 1531687710 +SHA256 (QEF-q-e-qe-6.3_GH0.tar.gz) = 4067c8fffa957aabbd5cf2439e2fcb6cf3752325393c67a17d99fd09edf8689c +SIZE (QEF-q-e-qe-6.3_GH0.tar.gz) = 86418701 Added: head/science/quantum-espresso/files/patch-clib_stack.c ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/files/patch-clib_stack.c Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,12 @@ +--- clib/stack.c.orig 2018-07-18 19:43:55 UTC ++++ clib/stack.c +@@ -11,6 +11,9 @@ + + #if !defined(__WIN32) + #include <sys/resource.h> ++#if defined(__FreeBSD__) ++#include <sys/types.h> ++#endif + + void remove_stack_limit_(void) { + Added: head/science/quantum-espresso/files/patch-install_extlibs__makefile ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/files/patch-install_extlibs__makefile Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,15 @@ +--- install/extlibs_makefile.orig 2018-07-18 09:59:27 UTC ++++ install/extlibs_makefile +@@ -62,12 +62,6 @@ fake_lapack_external : + -rm fake_liblapack.a + + liblapack_internal: +- $(call download_and_unpack,$(LAPACK_NETLIB_NAME),$(LAPACK_NETLIB_URL),LAPACK,LAPACK) +- if test ! -e ../LAPACK/liblapack.a && test -e make_lapack.inc; then \ +- (cp make_lapack.inc ../LAPACK/make.inc; \ +- cd ../LAPACK; $(MAKE) blaslib lapacklib); else \ +- (echo "no configuration file found for lapack"; \ +- echo "run configure from main QE dir"; exit); fi + + libiotk: + if test ! -d ../S3DE; then \ Added: head/science/quantum-espresso/pkg-descr ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/pkg-descr Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,14 @@ +Quantum ESPRESSO is an integrated suite of open-source computer codes +for electronic-structure calculations and materials modeling at the nanoscale. +It is based on density-functional theory, plane waves, and pseudopotentials. + +Quantum ESPRESSO has evolved into a distribution of independent and +inter-operable codes in the spirit of an open-source project. The Quantum +ESPRESSO distribution consists of a "historical" core set of components, and +a set of plug-ins that perform more advanced tasks, plus a number of third-party +packages designed to be inter-operable with the core components. Researchers +active in the field of electronic-structure calculations are encouraged to +participate in the project by contributing their own codes or by implementing +their own ideas into existing codes. + +WWW: https://www.quantum-espresso.org/ Added: head/science/quantum-espresso/pkg-plist ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/quantum-espresso/pkg-plist Wed Jul 18 21:47:12 2018 (r474904) @@ -0,0 +1,78 @@ +bin/alpha2f.x +bin/average.x +bin/bands.x +bin/bgw2pw.x +bin/bse_main.x +bin/cell2ibrav.x +bin/cp.x +bin/cppp.x +bin/dist.x +bin/dos.x +bin/dynmat.x +bin/epa.x +bin/epsilon.x +bin/ev.x +bin/fd.x +bin/fd_ef.x +bin/fd_ifc.x +bin/fermi_proj.x +bin/fermi_velocity.x +bin/fqha.x +bin/fs.x +bin/generate_rVV10_kernel_table.x +bin/generate_vdW_kernel_table.x +bin/gww.x +bin/gww_fit.x +bin/head.x +bin/ibrav2cell.x +bin/importexport_binary.x +bin/initial_state.x +bin/iotk +bin/iotk.x +bin/iotk_print_kinds.x +bin/kpoints.x +bin/lambda.x +bin/ld1.x +bin/manycp.x +bin/manypw.x +bin/matdyn.x +bin/molecularnexafs.x +bin/molecularpdos.x +bin/neb.x +bin/open_grid.x +bin/path_interpolation.x +bin/ph.x +bin/phcg.x +bin/plan_avg.x +bin/plotband.x +bin/plotproj.x +bin/plotrho.x +bin/pmw.x +bin/pp.x +bin/projwfc.x +bin/pw.x +bin/pw2bgw.x +bin/pw2gw.x +bin/pw2wannier90.x +bin/pw4gww.x +bin/pw_export.x +bin/pwcond.x +bin/pwi2xsf.x +bin/q2qstar.x +bin/q2r.x +bin/q2trans.x +bin/q2trans_fd.x +bin/simple.x +bin/simple_bse.x +bin/simple_ip.x +bin/spectra_correction.x +bin/sumpdos.x +bin/turbo_davidson.x +bin/turbo_eels.x +bin/turbo_lanczos.x +bin/turbo_spectrum.x +bin/wannier_ham.x +bin/wannier_plot.x +bin/wfck2r.x +bin/wfdd.x +bin/xspectra.x
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