Gentoo Archives: gentoo-commits

From: Horea Christian <horea.christ@×××××.com>
To: gentoo-commits@l.g.o
Subject: [gentoo-commits] proj/sci:master commit in: sci-physics/bigdft/, sci-physics/bigdft/files/
Date: Mon, 28 Sep 2020 10:23:57
Message-Id: 1601288115.991bf1b7d40388ea2d452add310e9f0e6f30e8e3.chymera@gentoo
1 commit: 991bf1b7d40388ea2d452add310e9f0e6f30e8e3
2 Author: Horea Christian <chr <AT> chymera <DOT> eu>
3 AuthorDate: Mon Sep 28 10:15:15 2020 +0000
4 Commit: Horea Christian <horea.christ <AT> gmail <DOT> com>
5 CommitDate: Mon Sep 28 10:15:15 2020 +0000
6 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=991bf1b7
7
8 sci-physics/bigdft: removed discontinued package
9
10 Package-Manager: Portage-3.0.8, Repoman-3.0.1
11 Signed-off-by: Horea Christian <chr <AT> chymera.eu>
12
13 sci-physics/bigdft/bigdft-1.7.1.ebuild | 171 ---------------------
14 sci-physics/bigdft/bigdft-1.7.6.ebuild | 171 ---------------------
15 .../bigdft/files/bigdft-1.7.1-longline.patch | 14 --
16 .../bigdft/files/bigdft-1.7.1-pkgconfig.patch | 10 --
17 .../bigdft/files/bigdft-1.7.5-dynamic_memory.patch | 106 -------------
18 sci-physics/bigdft/metadata.xml | 28 ----
19 6 files changed, 500 deletions(-)
20
21 diff --git a/sci-physics/bigdft/bigdft-1.7.1.ebuild b/sci-physics/bigdft/bigdft-1.7.1.ebuild
22 deleted file mode 100644
23 index b82c3c03b..000000000
24 --- a/sci-physics/bigdft/bigdft-1.7.1.ebuild
25 +++ /dev/null
26 @@ -1,171 +0,0 @@
27 -# Copyright 1999-2015 Gentoo Foundation
28 -# Distributed under the terms of the GNU General Public License v2
29 -
30 -EAPI=5
31 -
32 -PYTHON_COMPAT=( python2_7 )
33 -
34 -inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
35 -
36 -DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
37 -HOMEPAGE="http://bigdft.org/"
38 -SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.bz2"
39 -
40 -LICENSE="GPL-3"
41 -SLOT="0"
42 -KEYWORDS="~amd64 ~x86 ~amd64-linux"
43 -IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
44 -
45 -RDEPEND="
46 - ( >=sci-libs/libxc-1.2.0-r1[fortran]
47 - <sci-libs/libxc-2.2 )
48 - virtual/blas
49 - virtual/fortran
50 - virtual/lapack
51 - dev-libs/libyaml
52 - mpi? ( virtual/mpi )
53 - cuda? ( dev-util/nvidia-cuda-sdk )
54 - opencl? ( virtual/opencl )
55 - glib? ( >=dev-libs/glib-2.22 )
56 - etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
57 - netcdf? ( || (
58 - sci-libs/netcdf[fortran]
59 - sci-libs/netcdf-fortran
60 - )
61 - )
62 - scalapack? ( virtual/scalapack )"
63 -DEPEND="${RDEPEND}
64 - virtual/pkgconfig
65 - >=sys-devel/autoconf-2.59
66 - doc? ( virtual/latex-base )
67 - ${PYTHON_DEPS}
68 - dev-python/pyyaml[libyaml]
69 - dev-util/gdbus-codegen
70 - app-arch/tar
71 - app-arch/gzip"
72 -
73 -DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
74 -
75 -FORTRAN_STANDARD=90
76 -
77 -pkg_setup() {
78 - # fortran-2.eclass does not handle mpi wrappers
79 - if use mpi; then
80 - export FC="mpif90"
81 - export F77="mpif77"
82 - export CC="mpicc"
83 - export CXX="mpic++"
84 - else
85 - tc-export FC F77 CC CXX
86 - fi
87 -
88 - use openmp && FORTRAN_NEED_OPENMP=1
89 -
90 - fortran-2_pkg_setup
91 -
92 - if use openmp; then
93 - # based on _fortran-has-openmp() of fortran-2.eclass
94 - local openmp=""
95 - local fcode=ebuild-openmp-flags.f
96 - local _fc=$(tc-getFC)
97 -
98 - pushd "${T}"
99 - cat <<- EOF > "${fcode}"
100 - 1 call omp_get_num_threads
101 - 2 end
102 - EOF
103 -
104 - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
105 - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
106 - done
107 -
108 - rm -f "${fcode}.*"
109 - popd
110 -
111 - append-flags "${openmp}"
112 - fi
113 -
114 - python-any-r1_pkg_setup
115 -}
116 -
117 -src_prepare() {
118 - epatch \
119 - "${FILESDIR}"/"${P}"-pkgconfig.patch \
120 - "${FILESDIR}"/"${P}"-longline.patch
121 -
122 - eautoreconf
123 -}
124 -
125 -src_configure() {
126 - local modules="${EPREFIX}/usr/include"
127 - local netcdff_libs="-lnetcdff"
128 - filter-flags '-m*' '-O*' "-pipe"
129 - local nvcflags="${CFLAGS}"
130 - _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
131 - use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
132 - local mylapack="lapack"
133 - use scalapack && mylapack="scalapack"
134 - local myeconfargs=(
135 - $(use_enable mpi)
136 - --enable-optimised-convolution
137 - --enable-pseudo
138 - --enable-libbigdft
139 - --enable-binaries
140 - --disable-bindings
141 - --disable-minima-hopping
142 - --disable-internal-libyaml
143 - --enable-internal-libabinit
144 - --with-moduledir="${modules}"
145 - --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")"
146 - --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
147 - --with-libxc="yes"
148 - --disable-internal-libxc
149 - $(use_enable cuda cuda-gpu)
150 - $(use_with cuda cuda-path /opt/cuda)
151 - $(use_with cuda nvcc-flags "${nvcflags}")
152 - $(use_enable opencl)
153 - $(use_with etsf_io etsf-io)
154 - "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
155 - $(use_with glib gobject)
156 - $(use_with scalapack)
157 - $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
158 - $(use_with scalapack blacs)
159 - $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
160 - PKG_CONFIG="$(tc-getPKG_CONFIG)"
161 - FCFLAGS="${FCFLAGS} -I${modules}"
162 - LD="$(tc-getLD)"
163 - CPP="$(tc-getCPP)"
164 - )
165 - autotools-utils_src_configure
166 -}
167 -
168 -src_compile() {
169 - #autotools-utils_src_compile() expanded
170 - _check_build_dir
171 - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
172 - emake -j1
173 - sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
174 - popd > /dev/null
175 -
176 - #autotools-utils_src_compile
177 - if use doc; then
178 - VARTEXFONTS="${T}/fonts"
179 - autotools-utils_src_compile doc
180 - fi
181 -}
182 -
183 -src_test() {
184 - if use test; then
185 - #autotools-utils_src_test() expanded
186 - _check_build_dir
187 - pushd "${BUILD_DIR}" > /dev/null || die
188 - # Run default src_test as defined in ebuild.sh
189 - cd tests
190 - emake -j1 check
191 - popd > /dev/null
192 - fi
193 -}
194 -
195 -src_install() {
196 - autotools-utils_src_install
197 -}
198
199 diff --git a/sci-physics/bigdft/bigdft-1.7.6.ebuild b/sci-physics/bigdft/bigdft-1.7.6.ebuild
200 deleted file mode 100644
201 index fcb9c7fa2..000000000
202 --- a/sci-physics/bigdft/bigdft-1.7.6.ebuild
203 +++ /dev/null
204 @@ -1,171 +0,0 @@
205 -# Copyright 1999-2015 Gentoo Foundation
206 -# Distributed under the terms of the GNU General Public License v2
207 -
208 -EAPI=5
209 -
210 -PYTHON_COMPAT=( python2_7 )
211 -
212 -inherit autotools-utils eutils flag-o-matic fortran-2 python-any-r1 toolchain-funcs
213 -
214 -DESCRIPTION="A DFT electronic structure code using a wavelet basis set"
215 -HOMEPAGE="http://bigdft.org/"
216 -SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.xz"
217 -
218 -LICENSE="GPL-3"
219 -SLOT="0"
220 -KEYWORDS="~amd64 ~x86 ~amd64-linux"
221 -IUSE="cuda doc etsf_io glib mpi netcdf openmp opencl scalapack test"
222 -
223 -RDEPEND="
224 - ( >=sci-libs/libxc-2.0[fortran]
225 - <sci-libs/libxc-2.2 )
226 - virtual/blas
227 - virtual/fortran
228 - virtual/lapack
229 - dev-libs/libyaml
230 - mpi? ( virtual/mpi )
231 - cuda? ( dev-util/nvidia-cuda-sdk )
232 - opencl? ( virtual/opencl )
233 - glib? ( >=dev-libs/glib-2.22 )
234 - etsf_io? ( >=sci-libs/etsf_io-1.0.4[pic] )
235 - netcdf? ( || (
236 - sci-libs/netcdf[fortran]
237 - sci-libs/netcdf-fortran
238 - )
239 - )
240 - scalapack? ( virtual/scalapack )"
241 -DEPEND="${RDEPEND}
242 - virtual/pkgconfig
243 - >=sys-devel/autoconf-2.59
244 - doc? ( virtual/latex-base )
245 - ${PYTHON_DEPS}
246 - dev-python/pyyaml[libyaml]
247 - dev-util/gdbus-codegen
248 - app-arch/tar
249 - app-arch/gzip"
250 -
251 -DOCS=( README INSTALL ChangeLog AUTHORS NEWS )
252 -
253 -FORTRAN_STANDARD=90
254 -
255 -pkg_setup() {
256 - # fortran-2.eclass does not handle mpi wrappers
257 - if use mpi; then
258 - export FC="mpif90"
259 - export F77="mpif77"
260 - export CC="mpicc"
261 - export CXX="mpic++"
262 - else
263 - tc-export FC F77 CC CXX
264 - fi
265 -
266 - use openmp && FORTRAN_NEED_OPENMP=1
267 -
268 - fortran-2_pkg_setup
269 -
270 - if use openmp; then
271 - # based on _fortran-has-openmp() of fortran-2.eclass
272 - local openmp=""
273 - local fcode=ebuild-openmp-flags.f
274 - local _fc=$(tc-getFC)
275 -
276 - pushd "${T}"
277 - cat <<- EOF > "${fcode}"
278 - 1 call omp_get_num_threads
279 - 2 end
280 - EOF
281 -
282 - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
283 - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
284 - done
285 -
286 - rm -f "${fcode}.*"
287 - popd
288 -
289 - append-flags "${openmp}"
290 - fi
291 -
292 - python-any-r1_pkg_setup
293 -}
294 -
295 -src_prepare() {
296 - epatch \
297 - "${FILESDIR}"/"${PN}"-1.7.1-pkgconfig.patch \
298 - "${FILESDIR}"/"${PN}"-1.7.5-dynamic_memory.patch
299 -
300 - eautoreconf
301 -}
302 -
303 -src_configure() {
304 - local modules="${EPREFIX}/usr/include"
305 - local netcdff_libs="-lnetcdff"
306 - filter-flags '-m*' '-O*' "-pipe"
307 - local nvcflags="${CFLAGS}"
308 - _filter-var nvcflags '-m*' '-O*' "-pipe" "-W*"
309 - use cuda && filter-ldflags '-m*' '-O*' "-pipe" "-W*"
310 - local mylapack="lapack"
311 - use scalapack && mylapack="scalapack"
312 - local myeconfargs=(
313 - $(use_enable mpi)
314 - --enable-optimised-convolution
315 - --enable-pseudo
316 - --enable-libbigdft
317 - --enable-binaries
318 - --disable-bindings
319 - --disable-minima-hopping
320 - --disable-internal-libyaml
321 - --enable-internal-libabinit
322 - --with-moduledir="${modules}"
323 - --with-ext-linalg="$($(tc-getPKG_CONFIG) --libs-only-l "${mylapack}")"
324 - --with-ext-linalg-path="$($(tc-getPKG_CONFIG) --libs-only-L "${mylapack}")"
325 - --with-libxc="yes"
326 - --disable-internal-libxc
327 - $(use_enable cuda cuda-gpu)
328 - $(use_with cuda cuda-path /opt/cuda)
329 - $(use_with cuda nvcc-flags "${nvcflags}")
330 - $(use_enable opencl)
331 - $(use_with etsf_io etsf-io)
332 - "$(use etsf_io && echo "--with-netcdf-libs=$($(tc-getPKG_CONFIG) --libs netcdf) ${netcdff_libs}")"
333 - $(use_with glib gobject)
334 - $(use_with scalapack)
335 - $(use_with scalapack scalapack-path "${EPREFIX}/usr/$(get_libdir)")
336 - $(use_with scalapack blacs)
337 - $(use_with scalapack blacs-path "${EPREFIX}/usr/$(get_libdir)")
338 - PKG_CONFIG="$(tc-getPKG_CONFIG)"
339 - FCFLAGS="${FCFLAGS} -I${modules}"
340 - LD="$(tc-getLD)"
341 - CPP="$(tc-getCPP)"
342 - )
343 - autotools-utils_src_configure
344 -}
345 -
346 -src_compile() {
347 - #autotools-utils_src_compile() expanded
348 - _check_build_dir
349 - pushd "${AUTOTOOLS_BUILD_DIR}" > /dev/null
350 - emake -j1
351 - sed -i -e's%\$(top_builddir)/[^ ]*/lib\([^ /$-]*\)\.a%-l\1%g' bigdft.pc
352 - popd > /dev/null
353 -
354 - #autotools-utils_src_compile
355 - if use doc; then
356 - VARTEXFONTS="${T}/fonts"
357 - autotools-utils_src_compile doc
358 - fi
359 -}
360 -
361 -src_test() {
362 - if use test; then
363 - #autotools-utils_src_test() expanded
364 - _check_build_dir
365 - pushd "${BUILD_DIR}" > /dev/null || die
366 - # Run default src_test as defined in ebuild.sh
367 - cd tests
368 - emake -j1 check
369 - popd > /dev/null
370 - fi
371 -}
372 -
373 -src_install() {
374 - autotools-utils_src_install
375 -}
376
377 diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch b/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
378 deleted file mode 100644
379 index 29dadb545..000000000
380 --- a/sci-physics/bigdft/files/bigdft-1.7.1-longline.patch
381 +++ /dev/null
382 @@ -1,14 +0,0 @@
383 -diff -Naurp bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90
384 ---- bigdft-1.7.1.orig/libABINIT/src/16_hideleave/m_errors.F90 2013-12-11 09:31:00.000000000 +0000
385 -+++ bigdft-1.7.1/libABINIT/src/16_hideleave/m_errors.F90 2015-04-21 08:35:18.781370070 +0000
386 -@@ -777,7 +777,9 @@ subroutine sentinel(level,mode_paral,fun
387 - else if (level==2) then
388 - msg = ' '//TRIM(my_funcname)//' : exit '//ch10
389 - else
390 -- call die('Wrong level',__FILE__,__LINE__)
391 -+ call die('Wrong level',&
392 -+& __FILE__,&
393 -+& __LINE__)
394 - end if
395 -
396 - call wrtout(std_out,msg,my_mode)
397
398 diff --git a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch b/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
399 deleted file mode 100644
400 index d1832d280..000000000
401 --- a/sci-physics/bigdft/files/bigdft-1.7.1-pkgconfig.patch
402 +++ /dev/null
403 @@ -1,10 +0,0 @@
404 -diff -Naurp bigdft-1.7.1.orig/bigdft.pc.in bigdft-1.7.1/bigdft.pc.in
405 ---- bigdft-1.7.1.orig/bigdft.pc.in 2013-12-11 09:31:00.000000000 +0000
406 -+++ bigdft-1.7.1/bigdft.pc.in 2014-01-27 10:17:14.314387505 +0000
407 -@@ -7,5 +7,5 @@ Name: libbigdft
408 - Description: Library for DFT calculation over wavelets.
409 - Requires:
410 - Version: @VERSION@
411 --Libs: -L${libdir} @LIBS_DEPENDENCIES@ @FCLIBS@
412 -+Libs: -L${libdir} -lbigdft-1 @LIBS_SHORT_DEPS@ @FCLIBS@
413 - Cflags: -I${includedir}
414
415 diff --git a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch b/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
416 deleted file mode 100644
417 index 7271223ea..000000000
418 --- a/sci-physics/bigdft/files/bigdft-1.7.5-dynamic_memory.patch
419 +++ /dev/null
420 @@ -1,106 +0,0 @@
421 -diff -Naurp bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 bigdft-1.7.5/src/wavelib/i-o-etsf.f90
422 ---- bigdft-1.7.5_orig/src/wavelib/i-o-etsf.f90 2014-07-09 12:56:18.000000000 +0000
423 -+++ bigdft-1.7.5/src/wavelib/i-o-etsf.f90 2014-09-04 07:05:36.256646737 +0000
424 -@@ -178,6 +178,7 @@ module internal_etsf
425 - subroutine etsf_gcoordToLocreg(n1, n2, n3, nvctr_c, nvctr, gcoord, lr)
426 - use module_defs
427 - use module_types
428 -+ use dynamic_memory
429 -
430 - implicit none
431 -
432 -@@ -401,6 +402,7 @@ subroutine read_waves_from_list_etsf(ipr
433 - & wfd,psi,norb,nspinor,iorbparr,isorb,eval)
434 - use module_base
435 - use module_types
436 -+ use dynamic_memory
437 - use etsf_io_low_level
438 - use etsf_io
439 - use internal_etsf
440 -@@ -744,11 +746,18 @@ subroutine read_waves_etsf(iproc,filenam
441 - character(len = *), intent(in) :: filename
442 - ! Local variables
443 - integer :: i
444 -+ real(wp), dimension(:), allocatable :: eval
445 -+
446 -+ eval = f_malloc(size(orbs%eval),id='eval')
447 -+ eval = orbs%eval
448 -
449 - i = 0
450 - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
451 - & wfd,psi,orbs%norbp,orbs%nspinor,(/ (i, i=1, orbs%norbp*orbs%nspinor) /), &
452 -- & orbs%isorb,orbs%eval(orbs%isorb + 1))
453 -+ & orbs%isorb,eval(orbs%isorb + 1))
454 -+
455 -+ orbs%eval = eval
456 -+ call f_free(eval)
457 - END SUBROUTINE read_waves_etsf
458 -
459 - subroutine read_one_wave_etsf(iproc,filename,iorbp,isorb,nspinor,n1,n2,n3,&
460 -@@ -765,14 +774,16 @@ subroutine read_one_wave_etsf(iproc,file
461 - real(gp), dimension(3,at%astruct%nat), intent(out) :: rxyz_old
462 - real(wp), dimension(wfd%nvctr_c+7*wfd%nvctr_f,nspinor), intent(out) :: psi
463 - character(len = *), intent(in) :: filename
464 -+ real(wp), dimension(1) :: eval1
465 -
466 - if (nspinor == 1) then
467 - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
468 -- & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval)
469 -+ & wfd,psi,1,nspinor,(/ iorbp /),isorb,eval1)
470 - else
471 - call read_waves_from_list_etsf(iproc,filename,n1,n2,n3,hx,hy,hz,at,rxyz_old,rxyz, &
472 -- & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval)
473 -+ & wfd,psi,1,nspinor,(/ 2 * iorbp - 1, 2 * iorbp /),isorb,eval1)
474 - end if
475 -+ eval = eval1(1)
476 - END SUBROUTINE read_one_wave_etsf
477 -
478 - subroutine write_psi_compress_etsf(ncid, iorbp, orbs, nvctr, wfd, psi)
479 -@@ -1062,7 +1073,7 @@ subroutine write_waves_etsf(iproc,filena
480 - end do
481 - znucl = f_malloc(at%astruct%ntypes,id='znucl')
482 - znucl = real(at%nzatom)
483 -- spnames = f_malloc(at%astruct%ntypes,id='spnames')
484 -+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
485 - do iat = 1, at%astruct%ntypes, 1
486 - !call nzsymbol(at%nzatom(iat), spnames(iat))
487 - call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
488 -@@ -1080,7 +1091,7 @@ subroutine write_waves_etsf(iproc,filena
489 - if (.not. lstat) call etsf_error(error)
490 - call f_free(xred)
491 - call f_free(znucl)
492 -- call f_free(spnames)
493 -+ call f_free_str(etsf_chemlen,spnames)
494 - ! The eigenvalues & occupation.
495 - if (dims%number_of_spins == 1) then
496 - elec%eigenvalues%data1D => orbs%eval
497 -@@ -1138,6 +1149,8 @@ subroutine write_waves_etsf(iproc,filena
498 - END SUBROUTINE etsf_write_global
499 -
500 - subroutine build_grid(n1,n2,n3,nvctr, gcoord, wfd)
501 -+ use dynamic_memory
502 -+
503 - integer, intent(in) :: n1, n2, n3
504 - type(wavefunctions_descriptors), intent(in) :: wfd
505 - integer, intent(out) :: nvctr(wfd%nvctr_c)
506 -diff -Naurp bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 bigdft-1.7.5/src/wavelib/plotting-etsf.f90
507 ---- bigdft-1.7.5_orig/src/wavelib/plotting-etsf.f90 2014-06-05 14:07:35.000000000 +0000
508 -+++ bigdft-1.7.5/src/wavelib/plotting-etsf.f90 2014-09-04 07:04:42.335813661 +0000
509 -@@ -141,7 +141,7 @@ subroutine write_etsf_density(filename,m
510 - end do
511 - znucl = f_malloc(at%astruct%ntypes,id='znucl')
512 - znucl = real(at%nzatom)
513 -- spnames = f_malloc(at%astruct%ntypes,id='spnames')
514 -+ spnames = f_malloc_str(etsf_chemlen,at%astruct%ntypes,id='spnames')
515 - do iat = 1, at%astruct%ntypes, 1
516 - !call nzsymbol(at%nzatom(iat), spnames(iat))
517 - call atomic_info(at%nzatom(iat),at%nelpsp(iat),symbol=spnames(iat))
518 -@@ -159,7 +159,7 @@ subroutine write_etsf_density(filename,m
519 - end if
520 - call f_free(xred)
521 - call f_free(znucl)
522 -- call f_free(spnames)
523 -+ call f_free_str(etsf_chemlen,spnames)
524 -
525 - ! We switch to write mode.
526 - call etsf_io_low_set_write_mode(ncid, lstat, error_data = error)
527
528 diff --git a/sci-physics/bigdft/metadata.xml b/sci-physics/bigdft/metadata.xml
529 deleted file mode 100644
530 index 56b5a0e32..000000000
531 --- a/sci-physics/bigdft/metadata.xml
532 +++ /dev/null
533 @@ -1,28 +0,0 @@
534 -<?xml version="1.0" encoding="UTF-8"?>
535 -<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
536 -<pkgmetadata>
537 - <maintainer type="project">
538 - <email>sci-physics@g.o</email>
539 - <name>Gentoo Physics Project</name>
540 - </maintainer>
541 - <longdescription lang="en">
542 -BigDFT is a DFT massively parallel electronic structure code (GPL license) using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh (two levels of resolution in our implementation). GTH or HGH pseudopotentials are used to remove the core electrons. Thanks to our Poisson solver based on a Green function formalism, periodic systems, surfaces and isolated systems can be simulated with the proper boundary conditions.
543 -</longdescription>
544 - <use>
545 - <flag name="cuda">Enable support for nVidia CUDA GPU acceleration</flag>
546 - <flag name="etsf_io">
547 -Enable support for reading and writing the European Theoretical
548 -Spectroscopy facility (ETSF) file format.
549 -</flag>
550 - <flag name="glib">
551 -Compile with GLib Object System support
552 -</flag>
553 - <flag name="opencl">Enable support for OpenCL GPU acceleration</flag>
554 - <flag name="scalapack">
555 -Use ScaLAPACK, a subset of LAPACK routines redesigned for heterogenous computing
556 -</flag>
557 - </use>
558 - <upstream>
559 - <remote-id type="launchpad">bigdft</remote-id>
560 - </upstream>
561 -</pkgmetadata>