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commit: 991bf1b7d40388ea2d452add310e9f0e6f30e8e3 |
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Author: Horea Christian <chr <AT> chymera <DOT> eu> |
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AuthorDate: Mon Sep 28 10:15:15 2020 +0000 |
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Commit: Horea Christian <horea.christ <AT> gmail <DOT> com> |
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CommitDate: Mon Sep 28 10:15:15 2020 +0000 |
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URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=991bf1b7 |
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|
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sci-physics/bigdft: removed discontinued package |
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|
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Package-Manager: Portage-3.0.8, Repoman-3.0.1 |
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Signed-off-by: Horea Christian <chr <AT> chymera.eu> |
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|
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sci-physics/bigdft/bigdft-1.7.1.ebuild | 171 --------------------- |
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sci-physics/bigdft/bigdft-1.7.6.ebuild | 171 --------------------- |
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.../bigdft/files/bigdft-1.7.1-longline.patch | 14 -- |
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.../bigdft/files/bigdft-1.7.1-pkgconfig.patch | 10 -- |
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.../bigdft/files/bigdft-1.7.5-dynamic_memory.patch | 106 ------------- |
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sci-physics/bigdft/metadata.xml | 28 ---- |
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6 files changed, 500 deletions(-) |
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|
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diff --git a/sci-physics/bigdft/bigdft-1.7.1.ebuild b/sci-physics/bigdft/bigdft-1.7.1.ebuild |
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deleted file mode 100644 |
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index b82c3c03b..000000000 |
24 |
--- a/sci-physics/bigdft/bigdft-1.7.1.ebuild |
25 |
+++ /dev/null |
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@@ -1,171 +0,0 @@ |
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-# Copyright 1999-2015 Gentoo Foundation |
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-# 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" |
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-HOMEPAGE="http://bigdft.org/" |
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-SRC_URI="http://launchpad.net/${PN}/${PV%.*}/${PV}/+download/${P}.tar.bz2" |
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- |
40 |
-LICENSE="GPL-3" |
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-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] |
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- sci-libs/netcdf-fortran |
60 |
- ) |
61 |
- ) |
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- 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 |
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- 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> |