diff options
| -rw-r--r-- | sci-physics/abinit/ChangeLog | 10 | ||||
| -rw-r--r-- | sci-physics/abinit/Manifest | 2 | ||||
| -rw-r--r-- | sci-physics/abinit/abinit-7.4.2.ebuild (renamed from sci-physics/abinit/abinit-7.2.2.ebuild) | 277 | ||||
| -rw-r--r-- | sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch | 21 | ||||
| -rw-r--r-- | sci-physics/abinit/files/7.4.2-syntax.patch | 21 | ||||
| -rw-r--r-- | sci-physics/abinit/metadata.xml | 31 |
6 files changed, 208 insertions, 154 deletions
diff --git a/sci-physics/abinit/ChangeLog b/sci-physics/abinit/ChangeLog index a46d8e53a..0e284ae3e 100644 --- a/sci-physics/abinit/ChangeLog +++ b/sci-physics/abinit/ChangeLog @@ -2,6 +2,16 @@ # Copyright 1999-2013 Gentoo Foundation; Distributed under the GPL v2 # $Header: $ +*abinit-7.4.2 (19 Sep 2013) + + 19 Sep 2013; Honza Macháček <Hloupy.Honza@centrum.cz> -abinit-7.2.2.ebuild, + +abinit-7.4.2.ebuild, +files/7.4.2-levmar_diag_scaling.patch, + +files/7.4.2-syntax.patch, metadata.xml: + Updated to 7.4.2, the new way of testing adopted. Use of atompaw, bigdft, + libxc, and wannier90 made optional, driven by USE flags (atompaw, bigdft, + libxc, wannier). USE flag levmar for the new optional Levenberg-Marquardt + least-squares algorithm support added. Ebuild cleaned up a bit. + 20 Jun 2013; Honza Macháček <Hloupy.Honza@centrum.cz> +files/6.12.3-gui-makefiles.tbz: files/6.12.3-gui-makefiles.tbz put back, its deletion was a mistake. diff --git a/sci-physics/abinit/Manifest b/sci-physics/abinit/Manifest index f000cdcd5..fe8168fdc 100644 --- a/sci-physics/abinit/Manifest +++ b/sci-physics/abinit/Manifest @@ -1 +1 @@ -DIST abinit-7.2.2.tar.gz 63683267 SHA256 96f83e3af63e993cb886d9d6cd1c4fac04d50b5e460d5620330441050a909533 SHA512 fbc4898ae4625e12ea22d8f2da63e037eb947320fedf800bd40bd7e0015633ce54b7cb224cee3fc931d015774c51df5f8594ebe26a409cb0325e7a3ab0bf5e4a WHIRLPOOL a149d7ecea9b2b19b94b4e873f1924ce5fe221e037c642d6428727b552dc0c428b288551dda708286995da26080171c385a3ef3ad3766e065073139d4ef0f2e8 +DIST abinit-7.4.2.tar.gz 69150549 SHA256 26fcc60e18071b7579843f43cbe44e79db50466dbaae8b862ad96a8986733f63 SHA512 55132cfbfb26bf22ae486ada7e721188bd436a48299da3a386928776f6d0652d8a19a5e5b70261b84afc6cb6b058fe711171fa09aff637bdb2da11e8df032543 WHIRLPOOL add34b50d2c6843064254a3caffbfa4d9fef644ae98513a1b7681ffb8f2c0f4d31b5b995920a97fa656d82a38aeec313f98e1f91c06166ea83ed6ba87192292d diff --git a/sci-physics/abinit/abinit-7.2.2.ebuild b/sci-physics/abinit/abinit-7.4.2.ebuild index a420f51cf..41441a68f 100644 --- a/sci-physics/abinit/abinit-7.2.2.ebuild +++ b/sci-physics/abinit/abinit-7.4.2.ebuild @@ -4,7 +4,9 @@ EAPI=5 -inherit autotools-utils eutils flag-o-matic fortran-2 multilib toolchain-funcs +PYTHON_COMPAT=( python2_7 ) + +inherit autotools-utils eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs DESCRIPTION="Find total energy, charge density and electronic structure using density functional theory" HOMEPAGE="http://www.abinit.org/" @@ -13,45 +15,47 @@ SRC_URI="http://ftp.abinit.org/${P}.tar.gz" LICENSE="GPL-2" SLOT="0" KEYWORDS="~amd64 ~x86" -IUSE="cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl gui +hdf5 libabinit mpi +netcdf openmp python -test +threads -vdwxc" +IUSE="atompaw bigdft cuda cuda-double -debug +etsf_io +fftw +fftw-threads +fox gsl +hdf5 levmar -libabinit libxc -lotf mpi +netcdf openmp python scripts -test +threads -vdwxc wannier" + +REQUIRED_USE="scripts? ( ${PYTHON_REQUIRED_USE} ) + test? ( ${PYTHON_REQUIRED_USE} )" -RDEPEND="~sci-libs/bigdft-abi-1.0.4 - >=sci-libs/libxc-1.2.0-r1[fortran] - >=sci-physics/atompaw-3.0.1.9-r1[libxc] +RDEPEND="virtual/blas + virtual/lapack + atompaw? ( >=sci-physics/atompaw-3.0.1.9-r1[libxc?] ) + bigdft? ( ~sci-libs/bigdft-abi-1.0.4 ) + cuda? ( dev-util/nvidia-cuda-sdk ) etsf_io? ( >=sci-libs/etsf_io-1.0.3-r2 ) + fftw? ( + sci-libs/fftw:3.0 + fftw-threads? ( sci-libs/fftw:3.0[threads] ) + ) fox? ( >=sci-libs/fox-4.1.2-r2[sax] ) + gsl? ( sci-libs/gsl ) + hdf5? ( sci-libs/hdf5[fortran] ) + levmar? ( sci-libs/levmar ) + libxc? ( >=sci-libs/libxc-2.0.1[fortran] ) netcdf? ( + sci-libs/netcdf[hdf5?] || ( sci-libs/netcdf[fortran] sci-libs/netcdf-fortran ) - hdf5? ( - sci-libs/netcdf[hdf5] - ) - ) - hdf5? ( sci-libs/hdf5[fortran] ) - >=sci-libs/wannier90-1.2-r1 - virtual/blas - virtual/lapack - gsl? ( sci-libs/gsl ) - fftw? ( - sci-libs/fftw:3.0 - fftw-threads? ( sci-libs/fftw:3.0[threads] ) ) mpi? ( virtual/mpi ) - python? ( dev-python/numpy ) - cuda? ( dev-util/nvidia-cuda-sdk )" + python? ( ${PYTHON_DEPS} + dev-python/numpy ) + scripts? ( ${PYTHON_DEPS} + dev-python/numpy + dev-python/PyQt4 ) + wannier? ( >=sci-libs/wannier90-1.2-r1 )" DEPEND="${RDEPEND} virtual/pkgconfig - gui? ( >=virtual/jdk-1.6.0 - app-arch/sharutils - sys-apps/gawk ) - dev-perl/Text-Markdown" + dev-perl/Text-Markdown + test? ( ${PYTHON_DEPS} )" S=${WORKDIR}/${P%[a-z]} -lat1loc="" - DOCS=( AUTHORS ChangeLog COPYING INSTALL KNOWN_PROBLEMS NEWS PACKAGING README README.ChangeLog README.GPU README.xlf RELNOTES THANKS ) @@ -79,7 +83,7 @@ pkg_setup() { # Preprocesor macross can make some lines really long append-fflags -ffree-line-length-none - # This should be correct. + # This should be correct: # It is gcc-centric because toolchain-funcs.eclass is gcc-centric. # Should a bug be filed against toolchain-funcs.eclass? # if use openmp; then @@ -87,7 +91,7 @@ pkg_setup() { # die "Please select an openmp capable compiler like gcc[openmp]" # fi # - # This is completely wrong. + # This is completely wrong: # If other compilers than Gnu Compiler Collection can be used by portage, # their support of OpenMP should be properly tested. This code limits the test # to gcc, and blindly supposes that other compilers do support OpenMP. @@ -103,6 +107,58 @@ pkg_setup() { fortran-2_pkg_setup + if use openmp; then + # based on _fortran-has-openmp() of fortran-2.eclass + local code=ebuild-openmp-flags + local ret + local openmp + + pushd "${T}" + cat <<- EOF > "${code}.c" + # include <omp.h> + main () { + int nthreads; + nthreads=omp_get_num_threads(); + } + EOF + + for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do + ${CC} ${openmp} "${code}.c" -o "${code}.o" &>> "${T}"/_c_compile_test.log + ret=$? + (( ${ret} )) || break + done + + rm -f "${code}.*" + popd + + if (( ${ret} )); then + die "Please switch to an openmp compatible C compiler" + else + export CC="${CC} ${openmp}" + fi + + pushd "${T}" + cat <<- EOF > "${code}.f" + 1 call omp_get_num_threads + 2 end + EOF + + for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do + ${FC} ${openmp} "${code}.f" -o "${code}.o" &>> "${T}"/_f_compile_test.log + ret=$? + (( ${ret} )) || break + done + + rm -f "${code}.*" + popd + + if (( ${ret} )); then + die "Please switch to an openmp compatible fortran compiler" + else + export FC="${FC} ${openmp}" + fi + fi + # Sort out some USE options if use fftw-threads && ! use fftw; then ewarn "fftw-threads set but fftw not used, ignored" @@ -110,32 +166,9 @@ pkg_setup() { if use cuda-double && ! use cuda; then ewarn "cuda-double set but cuda not used, ignored" fi - if use gui; then - lat1loc="$(locale |awk '/LC_CTYPE="(.*)"/{sub("LC_CTYPE=\"",""); sub("\" *$", ""); print}')" - if locale charmap |grep -i "\<iso885915\?\>"; then - einfo "Good, locale compatible with the GUI build" - else - ewarn "The locale ${lat1loc} incompatible with the GUI build" - if latloc=`locale -a| grep -i "\<iso885915\?\>"`; then - if echo "${latloc}" |grep -q "^fr"; then - lat1loc="$(echo "${latloc}" | grep -im1 "^fr")" - else - lat1loc="$(echo "${latloc}" | grep -im1 "iso88591")" - fi - einfo "Will use ${lat1loc} to build the GUI" - else - ewarn "No ISO-8859-1 nor ISO-8859-15 locale available, the GUI build may crash" - fi - fi - fi -} -src_unpack() { - default_src_unpack - if use gui; then - pushd "${S}" > /dev/null - tar -xjf "${FILESDIR}"/6.12.3-gui-makefiles.tbz - popd > /dev/null + if use scripts || use test; then + python-single-r1_pkg_setup fi } @@ -145,45 +178,32 @@ src_prepare() { "${FILESDIR}"/6.2.2-change-default-directories.patch \ "${FILESDIR}"/6.12.1-autoconf.patch \ "${FILESDIR}"/6.12.1-xmalloc.patch \ - "${FILESDIR}"/7.0.4-test_dirs.patch + "${FILESDIR}"/7.4.2-levmar_diag_scaling.patch \ + "${FILESDIR}"/7.4.2-syntax.patch eautoreconf sed -e"s/\(grep '\^-\)\(\[LloW\]\)'/\1\\\(\2\\\|pthread\\\)'/g" -i configure - - if use gui; then - pushd gui > /dev/null - eautoreconf - popd > /dev/null - fi } src_configure() { - local openmp="" - if use openmp; then - # based on _fortran-has-openmp() of fortran-2.eclass - local fcode=ebuild-openmp-flags.f - local _fc=$(tc-getFC) - - cat <<- EOF > "${fcode}" - 1 call omp_get_num_threads - 2 end - EOF - - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do - ${_fc} ${openmp} "${fcode}" -o "${fcode}.x" && break - done - - rm -f "${fcode}.*" - fi - local libs="" local modules="$(FoX-config --sax --fcflags)" - local FoX_libs="${libs} $(FoX-config --sax --libs)" + local FoX_libs="$(FoX-config --sax --libs)" + local trio_flavor="" use etsf_io && trio_flavor="${trio_flavor}+etsf_io" use fox && trio_flavor="${trio_flavor}+fox" use netcdf && trio_flavor="${trio_flavor}+netcdf" test "no${trio_flavor}" = "no" && trio_flavor="none" + local netcdff_libs="-lnetcdff" use hdf5 && netcdff_libs="${netcdff_libs} -lhdf5_fortran" + + local dft_flavor="" + use atompaw && dft_flavor="${dft_flavor}+atompaw" + use bigdft && dft_flavor="${dft_flavor}+bigdft" + use libxc && dft_flavor="${dft_flavor}+libxc" + use wannier && dft_flavor="${dft_flavor}+wannier90" + test "no${dft_flavor}" = "no" && dft_flavor="none" + local fft_flavor="fftw3" local fft_libs="" # The fftw threads support is protected by black magick. @@ -202,6 +222,7 @@ src_configure() { fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3)" fft_libs="${fft_libs} $($(tc-getPKG_CONFIG) --libs fftw3f)" fi + local gpu_flavor="none" if use cuda; then gpu_flavor="cuda-single" @@ -213,18 +234,20 @@ src_configure() { local myeconfargs=( --enable-clib --enable-exports - $(use_enable gui) $(use_enable debug debug enhanced) $(use_enable mpi) $(use_enable mpi mpi-io) $(use_enable openmp) $(use_enable vdwxc) + $(use_enable lotf) $(use_enable cuda gpu) "$(use cuda && echo "--with-gpu-flavor=${gpu_flavor}")" "$(use cuda && echo "--with-gpu-prefix=/opt/cuda/")" "$(use gsl && echo "--with-math-flavor=gsl")" "$(use gsl && echo "--with-math-incs=$($(tc-getPKG_CONFIG) --cflags gsl)")" "$(use gsl && echo "--with-math-libs=$($(tc-getPKG_CONFIG) --libs gsl)")" + "$(use levmar && echo "--with-algo-flavor=levmar")" + "$(use levmar && echo "--with-algo-libs=-llevmar")" --with-linalg-flavor="atlas" --with-linalg-libs="$($(tc-getPKG_CONFIG) --libs lapack)" --with-trio-flavor="${trio_flavor}" @@ -233,36 +256,26 @@ src_configure() { "$(use fox && echo "--with-fox-incs=${modules}")" "$(use fox && echo "--with-fox-libs=${FoX_libs}")" "$(use etsf_io && echo "--with-etsf-io-incs=${modules}")" - "$(use etsf_io && echo "--with-etsf-io-libs=${libs} -letsf_io -letsf_io_utils -letsf_io_low_level")" - --with-dft-flavor="libxc+bigdft+atompaw+wannier90" - --with-libxc-incs="${modules}" - --with-libxc-libs="${libs} -lxc" - --with-bigdft-incs="${modules}" - --with-bigdft-libs="$($(tc-getPKG_CONFIG) --libs bigdft)" - --with-atompaw-incs="${modules}" - --with-atompaw-libs="${libs} -latompaw" - --with-wannier90-bins="/usr/bin" - --with-wannier90-incs="${modules}" - --with-wannier90-libs="${libs} -lwannier $($(tc-getPKG_CONFIG) --libs lapack)" + "$(use etsf_io && echo "--with-etsf-io-libs=-letsf_io -letsf_io_utils -letsf_io_low_level")" + --with-dft-flavor="${dft_flavor}" + "$(use atompaw && echo "--with-atompaw-incs=${modules}")" + "$(use atompaw && echo "--with-atompaw-libs=-latompaw")" + "$(use bigdft && echo "--with-bigdft-incs=${modules}")" + "$(use bigdft && echo "--with-bigdft-libs=$($(tc-getPKG_CONFIG) --libs bigdft)")" + "$(use libxc && echo "--with-libxc-incs=${modules}")" + "$(use libxc && echo "--with-libxc-libs=-lxc")" + "$(use wannier && echo "--with-wannier90-bins=/usr/bin")" + "$(use wannier && echo "--with-wannier90-incs=${modules}")" + "$(use wannier && echo "--with-wannier90-libs=-lwannier $($(tc-getPKG_CONFIG) --libs lapack)")" "$(use fftw && echo "--with-fft-flavor=${fft_flavor}")" "$(use fftw && echo "--with-fft-incs=-I/usr/include")" "$(use fftw && echo "--with-fft-libs=${fft_libs}")" --with-timer-flavor="abinit" LD="$(tc-getLD)" - FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${openmp} ${modules} -I/usr/include" + FCFLAGS="${FCFLAGS:- ${FFLAGS:- -O2}} ${modules} -I/usr/include" ) MARKDOWN=Markdown.pl autotools-utils_src_configure - - if use gui; then - # autotools-utils_src_configure() part expanded - _check_build_dir - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null - mkdir -p gui - cd gui - ECONF_SOURCE="${S}"/gui econf UUDECODE="uudecode" - popd > /dev/null - fi } src_compile() { @@ -275,59 +288,22 @@ src_compile() { # Can Abinit use external libabinit.a? use libabinit && autotools-utils_src_compile libabinit.a - if use gui; then - #autotools-utils_src_compile() expanded - # _check_build_dir has already been called - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null - # now what the function cannot be called to do - cd gui - LC_CTYPE="${lat1loc}" emake || die "Making GUI failed" - popd > /dev/null - fi - sed -i -e's/libatlas/lapack/' "${AUTOTOOLS_BUILD_DIR}"/config.pc } src_test() { - einfo "The tests take quite a while, easily several hours" + einfo "The tests take quite a while, easily several hours or even days" # autotools-utils_src_test() expanded _check_build_dir pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null # again something the autotools-utils function cannot be called to do # now quite a lot of work actually - cd tests - emake tests_acc || ewarn "Accuracy tests failed" - emake tests_paw || ewarn "PAW tests failed" - emake tests_gw || ewarn "GW tests failed" - emake tests_gw_paw || ewarn "GW-PAW tests failed" - emake tests_bs || ewarn "BSE tests failed" - emake tests_tddft || ewarn "TDDFT tests failed" - emake tests_eph || ewarn "Elphon tests failed" - - local REPORT - for REPORT in $(find . -name report); do - REPORT=${REPORT#*/} - elog "Parameters and unusual results for ${REPORT%%/*} tests" - echo "Parameters and unusual results for ${REPORT%%/*} tests" >>tests_summary.txt - while read line; do - elog "${line}" - echo "${line}" >>tests_summary.txt - done \ - < <(grep -v -e succeeded -e passed ${REPORT}) - done - - local testdir - find . -name "tmp-test*" -print | \ - while read testdir; do - if [ -e summary_of_tests.tar ]; then - tar rvf summary_of_tests.tar ${testdir} - else tar cvf summary_of_tests.tar ${testdir} - fi - done + mkdir -p tests + + python2 "${S}"/tests/runtests.py -w tests/ -b "${AUTOTOOLS_BUILD_DIR}" + popd > /dev/null - elog "The full test results will be installed as summary_of_tests.tar.bz2." - elog "Also a concise report tests_summary.txt is installed." } src_install() { @@ -338,15 +314,9 @@ src_install() { use libabinit && dolib libabinit.a - if use gui; then - pushd gui > /dev/null - emake DESTDIR="${D}" install || die "The GUI install failed" - popd > /dev/null - fi - if use test; then - for dc in tests_summary.txt summary_of_tests.tar; do - test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results failed" + for dc in results.tar.gz results.txt suite_report.html; do + test -e tests/"${dc}" && dodoc tests/"${dc}" || ewarn "Copying tests results ${dc} failed" done fi @@ -369,6 +339,11 @@ src_install() { dohtml -r "${HTML_DOCS[@]}" || die "dohtml failed" fi + if use scripts; then + insinto /usr/share/"${P}" + doins -r scripts + fi + # Remove libtool files and unnecessary static libs prune_libtool_files } diff --git a/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch new file mode 100644 index 000000000..346146616 --- /dev/null +++ b/sci-physics/abinit/files/7.4.2-levmar_diag_scaling.patch @@ -0,0 +1,21 @@ +diff -Naurp abinit-7.4.2.orig/src/02_clib/calling_levmar.c abinit-7.4.2/src/02_clib/calling_levmar.c +--- abinit-7.4.2.orig/src/02_clib/calling_levmar.c 2013-09-08 07:24:13.000000000 +0000 ++++ abinit-7.4.2/src/02_clib/calling_levmar.c 2013-09-16 14:59:06.574702521 +0000 +@@ -149,7 +149,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ + // if (coeffs[i+2]>-1E-16){ + /* invoke the optimisation function with box boundaries*/ + ret=dlevmar_bc_dif(dim_screening, coeffs, yvals, c_ncoeffs, c_nvals, \ +- lower_bounds, upper_bounds, 3000, opts, info, NULL, NULL, \ ++ lower_bounds, upper_bounds, NULL, 3000, opts, info, NULL, NULL, \ + (void *)&adata); // Box boundary conditions without Jacobian + //} + //} +@@ -219,7 +219,7 @@ double opts[LM_OPTS_SZ], info[LM_INFO_SZ + // if (coeffs[i+2]>-1E-16){ + /* invoke the optimisation function with box boundaries*/ + ret=dlevmar_bc_dif(dre_and_im_screening, coeffs, yvals, c_ncoeffs, c_nvals, \ +- lower_bounds, upper_bounds, 1000, opts, info, NULL, NULL, \ ++ lower_bounds, upper_bounds, NULL, 1000, opts, info, NULL, NULL, \ + (void *)&adata); // Box boundary conditions without Jacobian + //} + //} diff --git a/sci-physics/abinit/files/7.4.2-syntax.patch b/sci-physics/abinit/files/7.4.2-syntax.patch new file mode 100644 index 000000000..87026d926 --- /dev/null +++ b/sci-physics/abinit/files/7.4.2-syntax.patch @@ -0,0 +1,21 @@ +diff -Naurp abinit-7.4.2.orig/src/98_main/mrgscr.F90 abinit-7.4.2/src/98_main/mrgscr.F90 +--- abinit-7.4.2.orig/src/98_main/mrgscr.F90 2013-09-08 07:24:13.000000000 +0000 ++++ abinit-7.4.2/src/98_main/mrgscr.F90 2013-09-17 10:32:55.212877871 +0000 +@@ -2309,7 +2309,7 @@ program mrgscr + + case(2) ! Fit everything + +- if (is_scr/=.true.) then ++ if (is_scr.neqv..true.) then + write(std_out,'(2(a))') ch10,& + & ' Complete fits can only be done for _SCR file for now. Exiting ...' + goto 100 +@@ -2387,7 +2387,7 @@ program mrgscr + + !!OMP *** OPENMP SECTION *** Added by MS + !$OMP PARALLEL SHARED(Hscr_file,epsm1,nfreqre,epsm1_pole, & +-!$OMP is_scr,npoles,std_out,iqibz,one) & ++!$OMP is_scr,npoles,std_out,iqibz) & + !$OMP PRIVATE(ig1,ig2,refval,imfval,phase) + !!OMP write(std_out,'(a,i0)') ' Entering openmp loop. Number of threads: ',omp_get_num_threads() + ABI_MALLOC(refval,(Hscr_file(1)%nomega)) diff --git a/sci-physics/abinit/metadata.xml b/sci-physics/abinit/metadata.xml index e8b3b1d6a..e0342c8a8 100644 --- a/sci-physics/abinit/metadata.xml +++ b/sci-physics/abinit/metadata.xml @@ -15,6 +15,12 @@ Many-Body Perturbation Theory (the GW approximation). In addition to the main ABINIT code, different utility programs are provided. </longdescription> <use> + <flag name="atompaw">Enable support for atompaw, a Projector Augmented Waves atomic data generator</flag> + </use> + <use> + <flag name="bigdft">Enable support for BigDFT, DFT package using wavelet basis set</flag> + </use> + <use> <flag name="cuda">Enable support for nVidia CUDA</flag> </use> <use> @@ -34,7 +40,16 @@ ABINIT code, different utility programs are provided. <flag name="fox">Enable support for FoX Fortran XML library</flag> </use> <use> - <flag name="gui">Build the abinit GUI (requires java)</flag> + <flag name="gui"> + Build the abinit GUI (requires java); + since 7.4.x a separate package + </flag> + </use> + <use> + <flag name="levmar"> + Enable support for <pkg>sci-libs/levmar</pkg>, + the Levenberg-Marquardt least-squares optimisation + </flag> </use> <use> <flag name="libabinit"> @@ -43,6 +58,18 @@ ABINIT code, different utility programs are provided. </flag> </use> <use> - <flag name="vdwxc">Activate van der Waals exchange-correlation</flag> + <flag name="libxc">Enable support for libxc, an exchange-correlation potentials library</flag> + </use> + <use> + <flag name="lotf">Activate the Learn on The Fly method (LOTF) for Molecular Dynamics</flag> + </use> + <use> + <flag name="scripts">Install helper scripts, mostly Python</flag> + </use> + <use> + <flag name="vdwxc">Activate van der Waals exchange-correlation correction</flag> + </use> + <use> + <flag name="wannier">Enable support for wannier90, a maximally localized Wannier functions (MLWFs) calculator</flag> </use> </pkgmetadata> |