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Re-add port: science/abinit: Full-featured atomic-scale first-principles simulation software
The taball for the 8.10.3 version was replaced on the upstream website with significant updates in it. The new tarball doesn't compile. I preserved the previous 8.10.3 version tarball so that the package can build. The new, 9.x version is upcoming.
This commit is contained in:
Yuri Victorovich
parent
a90c3c69b1
commit
4896dfbb92
Notes:
svn2git
2021-03-31 03:12:20 +00:00
svn path=/head/; revision=535843
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@ -14818,7 +14818,6 @@ print/pmw||2020-05-05|Has expired: Broken for more than 6 months
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print/rprint||2020-05-05|Has expired: Broken for more than 6 months
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russian/p5-cyrillic||2020-05-05|Has expired: Broken for more than 6 months
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russian/tidyup-mail||2020-05-05|Has expired: Broken for more than 6 months
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science/abinit||2020-05-05|Has expired: Broken for more than 6 months
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science/atom||2020-05-05|Has expired: Broken for more than 6 months
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science/cp2k||2020-05-05|Has expired: Broken for more than 6 months
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science/esys-particle||2020-05-05|Has expired: Broken for more than 6 months
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@ -22,6 +22,7 @@
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SUBDIR += R-cran-snow
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SUBDIR += R-cran-som
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SUBDIR += R-cran-udunits2
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SUBDIR += abinit
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SUBDIR += afni
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SUBDIR += agrum
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SUBDIR += aircraft-datcom
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44
science/abinit/Makefile
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science/abinit/Makefile
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# Created by: NAKATA Maho <maho@FreeBSD.org>
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# $FreeBSD$
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PORTNAME= abinit
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DISTVERSION= 8.10.3
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PORTREVISION= 6
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CATEGORIES= science
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MASTER_SITES= LOCAL/yuri/ # https://www.abinit.org/sites/default/files/packages/ has the updated 8.10.3 tarball that doesn't compile
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Full-featured atomic-scale first-principles simulation software
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LICENSE= GPLv3
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LICENSE_FILE= ${WRKSRC}/COPYING
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ONLY_FOR_ARCHS= amd64 i386
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BROKEN_i386= Type mismatch in argument 'block_displ', see https://github.com/abinit/abinit/issues/19
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LIB_DEPENDS= liblapack.so:math/lapack \
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libblas.so:math/blas
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RUN_DEPENDS= atompaw:science/atompaw
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USES= fortran gmake localbase:ldflags
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GNU_CONFIGURE= yes
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CONFIGURE_ENV= CC_LDFLAGS="${LDFLAGS}" CXX_LDFLAGS="${LDFLAGS}" FC_LDFLAGS="${LDFLAGS}"
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CONFIGURE_ARGS= --enable-shared --disable-static
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FCFLAGS+= -ffree-line-length-none
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OPTIONS_DEFINE= OPENMP MPI
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OPTIONS_DEFAULT= OPENMP MPI
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OPENMP_CONFIGURE_ENABLE= openmp
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OPENMP_LDFLAGS= -lomp
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MPI_CONFIGURE_ENABLE= mpi
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MPI_VARS= FFLAGS+=-I${LOCALBASE}/include FCFLAGS+=-I${LOCALBASE}/include
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MPI_LDFLAGS= ${LOCALBASE}/lib/libmpich.so ${LOCALBASE}/lib/libmpicxx.so ${LOCALBASE}/lib/libmpifort.so
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MPI_LIB_DEPENDS= libmpi.so:net/mpich
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do-test:
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@cd ${WRKSRC}/tests && ./configure && ${GMAKE} check
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.include <bsd.port.mk>
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3
science/abinit/distinfo
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science/abinit/distinfo
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TIMESTAMP = 1550812825
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SHA256 (abinit-8.10.3.tar.gz) = 922e38edab95e1763c4d504a927f7ea4e19da3143e5b33c5d6e4b41210bf5a9d
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SIZE (abinit-8.10.3.tar.gz) = 88310400
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science/abinit/files/patch-Makefile.in
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science/abinit/files/patch-Makefile.in
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--- Makefile.in.orig 2018-06-14 05:16:42 UTC
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+++ Makefile.in
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@@ -876,7 +876,7 @@ AM_DISTCHECK_CONFIGURE_FLAGS = \
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@abi_ac_distcheck@ \
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PYFLAGS="@PYFLAGS@ -B"
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-SUBDIRS = fallbacks src abichecks tests
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+SUBDIRS = fallbacks src abichecks
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# Additional files to clean
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CLEANFILES = config.optim config.fc_info.tmp
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science/abinit/files/patch-src_02__clib_md5.c
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science/abinit/files/patch-src_02__clib_md5.c
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--- src/02_clib/md5.c.orig 2017-02-28 12:02:53 UTC
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+++ src/02_clib/md5.c
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@@ -47,7 +47,7 @@
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#ifdef HAVE_MALLOC_MALLOC_H
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# include <malloc/malloc.h>
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#else
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-# include <malloc.h>
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+# include <stdlib.h>
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#endif
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#include "md5.h"
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science/abinit/pkg-descr
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science/abinit/pkg-descr
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ABINIT is a package whose main program allows one to find the total energy,
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charge density and electronic structure of systems made of electrons and nuclei
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(molecules and periodic solids) within Density Functional Theory (DFT), using
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pseudopotentials and a planewave or wavelet basis. ABINIT also includes options
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to optimize the geometry according to the DFT forces and stresses, or to perform
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molecular dynamics simulations using these forces, or to generate dynamical
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matrices, Born effective charges, and dielectric tensors, based on
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Density-Functional Perturbation Theory, and many more properties. Excited states
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can be computed within the Many-Body Perturbation Theory (the GW approximation
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and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory
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(for molecules). In addition to the main ABINIT code, different utility programs
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are provided.
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WWW: https://www.abinit.org
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science/abinit/pkg-plist
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science/abinit/pkg-plist
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bin/abinit
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bin/aim
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bin/anaddb
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bin/band2eps
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bin/bsepostproc
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bin/conducti
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bin/cut3d
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bin/dummy_tests
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bin/fftprof
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bin/fold2Bloch
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bin/ioprof
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bin/lapackprof
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bin/macroave
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bin/mrgddb
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bin/mrgdv
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bin/mrggkk
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bin/mrgscr
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bin/multibinit
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bin/optic
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bin/tdep
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bin/ujdet
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bin/vdw_kernelgen
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libdata/pkgconfig/abinit.pc
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