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-chemistry/nwchem/files/, sci-chemistry/nwchem/
Date: Mon, 28 Sep 2020 08:43:55
Message-Id: 1601282612.44c5807630ebbbd0b5163b90214623e3ae91479a.chymera@gentoo
1 commit: 44c5807630ebbbd0b5163b90214623e3ae91479a
2 Author: Horea Christian <chr <AT> chymera <DOT> eu>
3 AuthorDate: Mon Sep 28 08:41:37 2020 +0000
4 Commit: Horea Christian <horea.christ <AT> gmail <DOT> com>
5 CommitDate: Mon Sep 28 08:43:32 2020 +0000
6 URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=44c58076
7
8 sci-chemistry/nwchem: removed unmaintained package with broken distfiles
9
10 Package-Manager: Portage-3.0.8, Repoman-3.0.1
11 Signed-off-by: Horea Christian <chr <AT> chymera.eu>
12
13 .../files/nwchem-6.1.1-adjust-dir-length.patch | 22 --
14 .../nwchem/files/nwchem-6.1.1-makefile.patch | 14 -
15 .../nwchem/files/nwchem-6.1.1-nwchemrc.patch | 13 -
16 .../files/nwchem-6.1.1-python_makefile.patch | 12 -
17 .../nwchem/files/nwchem-6.3-r1-html_doc.patch | 13 -
18 .../files/nwchem-6.5-icosahedron_zcoord.patch | 12 -
19 .../nwchem/files/nwchem-6.5-python_makefile.patch | 15 --
20 .../nwchem/files/nwchem-6.6-unique_tags.patch | 12 -
21 sci-chemistry/nwchem/metadata.xml | 34 ---
22 sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild | 206 ---------------
23 sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild | 292 ---------------------
24 sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 278 --------------------
25 12 files changed, 923 deletions(-)
26
27 diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch
28 deleted file mode 100644
29 index 859c76469..000000000
30 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch
31 +++ /dev/null
32 @@ -1,22 +0,0 @@
33 ---- src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:05.189490945 +0100
34 -+++ src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:16.499490923 +0100
35 -@@ -10,7 +10,7 @@
36 -
37 - USES_BLAS =
38 -
39 -- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi )
40 -+ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi )
41 - ifeq ($(LONGNWTOP),Y)
42 - errorlongpwd:
43 - @echo " "
44 ---- src/basis/GNUmakefile 2012-01-26 08:25:03.999490829 +0100
45 -+++ src/basis/GNUmakefile 2012-01-26 08:25:15.549490805 +0100
46 -@@ -34,7 +34,7 @@
47 - ########################################################
48 -
49 - LIB_TARGETS = testbasis testbasis.o libcheck
50 -- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi )
51 -+ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi )
52 - ifeq ($(LONGNWTOP),Y)
53 - errorlongpwd:
54 - @echo " "
55
56 diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch
57 deleted file mode 100644
58 index a74d887af..000000000
59 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch
60 +++ /dev/null
61 @@ -1,14 +0,0 @@
62 ---- src/tools/global/GNUmakefile 2011-12-03 14:34:01.000000000 +0100
63 -+++ src/tools/global/GNUmakefile 2011-12-03 14:37:40.000000000 +0100
64 -@@ -68,7 +68,10 @@
65 - $(LIBRARY):
66 - (echo TARGET is $(TARGET); cd ./src; $(MAKE) || exit 1;)
67 -
68 --$(TESTS) %.x: $(LIBRARY)
69 -+%.x: $(LIBRARY)
70 -+ (cd ./testing; $(MAKE) $@ || exit 1;)
71 -+
72 -+$(TESTS): $(LIBRARY)
73 - (cd ./testing; $(MAKE) $@ || exit 1;)
74 -
75 - all: $(TESTS)
76
77 diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch
78 deleted file mode 100644
79 index 4e1e0af1e..000000000
80 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch
81 +++ /dev/null
82 @@ -1,13 +0,0 @@
83 ---- nwchemrc 2011-12-04 11:29:37.000000000 +0100
84 -+++ nwchemrc 2011-12-04 11:29:26.000000000 +0100
85 -@@ -0,0 +1,10 @@
86 -+nwchem_basis_library /usr/share/NWChem/basis/libraries/
87 -+nwchem_nwpw_library /usr/share/NWChem/nwpw/libraryps/
88 -+ffield amber
89 -+amber_1 /usr/share/NWChem/data/amber_s/
90 -+amber_2 /usr/share/NWChem/data/amber_q/
91 -+amber_3 /usr/share/NWChem/data/amber_x/
92 -+amber_4 /usr/share/NWChem/data/amber_u/
93 -+spce /usr/share/NWChem/data/solvents/spce.rst
94 -+charmm_s /usr/share/NWChem/data/charmm_s/
95 -+charmm_x /usr/share/NWChem/data/charmm_x/
96
97 diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch
98 deleted file mode 100644
99 index 16973b648..000000000
100 --- a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch
101 +++ /dev/null
102 @@ -1,12 +0,0 @@
103 ---- src/config/makefile.h 2011-12-04 12:00:52.000000000 +0100
104 -+++ src/config/makefile.h 2011-12-04 12:01:56.000000000 +0100
105 -@@ -2133,7 +2133,7 @@
106 - endif
107 - ifdef USE_PYTHON64
108 -- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
109 -+ CORE_LIBS += $(PYTHONHOME)/lib64/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
110 - else
111 -- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
112 -+ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
113 - endif
114 - endif
115
116 diff --git a/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch b/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch
117 deleted file mode 100644
118 index de7377bd2..000000000
119 --- a/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch
120 +++ /dev/null
121 @@ -1,13 +0,0 @@
122 -diff -Naurp old/doc/update_www new/doc/update_www
123 ---- doc/update_www 2013-05-18 00:40:51.000000000 +0000
124 -+++ doc/update_www 2013-05-22 12:15:27.543414281 +0000
125 -@@ -16,7 +16,8 @@ set document = $argv[1]
126 - echo Updating WWW pages for $document.tex
127 - #............... public
128 - #foreach WWWDIR (/msrc/www/pub/docs/nwchem/doc)
129 --foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
130 -+#foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc)
131 -+foreach WWWDIR ("${NWCHEM_TOP}"/web)
132 - #
133 - # Now copy the revised source into the EMSL public WWW tree
134 - echo "update_www: Public pages .. "
135
136 diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
137 deleted file mode 100644
138 index acd60d3b3..000000000
139 --- a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch
140 +++ /dev/null
141 @@ -1,12 +0,0 @@
142 -diff -Naurp nwchem.orig/src/geom/geom_hnd.F nwchem/src/geom/geom_hnd.F
143 ---- nwchem.orig/src/geom/geom_hnd.F 2014-09-10 18:11:03.000000000 +0000
144 -+++ nwchem/src/geom/geom_hnd.F 2015-01-28 16:14:38.249027101 +0000
145 -@@ -1644,7 +1644,7 @@ c
146 - nlnba=3*mxlnba
147 - if (.not. zdone) goto 55555 ! attempt to recover
148 - c
149 -- if (nzvar .gt. 10*(max(6,3*nat-6))) then
150 -+ if (nzvar .gt. 20*(max(6,3*nat-6))) then
151 - c
152 - c Made a z-matrix but it is asburdly big. Nothing yet to fix this
153 - c
154
155 diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
156 deleted file mode 100644
157 index c37310c79..000000000
158 --- a/sci-chemistry/nwchem/files/nwchem-6.5-python_makefile.patch
159 +++ /dev/null
160 @@ -1,15 +0,0 @@
161 ---- src/config/makefile.h 2014-11-03 14:00:59.808794970 +0100
162 -+++ src/config/makefile.h 2014-11-03 14:29:13.353470102 +0100
163 -@@ -2521,10 +2521,10 @@
164 - endif
165 - ifdef USE_PYTHON64
166 -- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/$(PYTHONCONFIGDIR)/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
167 -+ CORE_LIBS += $(PYTHONHOME)/lib64/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
168 - else
169 - ifeq ($(GOTMINGW32),1)
170 - CORE_LIBS += $(PYTHONHOME)/libs/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
171 - else
172 -- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/$(PYTHONCONFIGDIR)/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
173 -+ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE)
174 - endif
175 - endif
176
177 diff --git a/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch b/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
178 deleted file mode 100644
179 index e129406e1..000000000
180 --- a/sci-chemistry/nwchem/files/nwchem-6.6-unique_tags.patch
181 +++ /dev/null
182 @@ -1,12 +0,0 @@
183 -diff -Naurp nwchem-6.6.orig/src/util/nwc_const.fh nwchem-6.6/src/util/nwc_const.fh
184 ---- nwchem-6.6.orig/src/util/nwc_const.fh 2015-10-01 17:33:14.000000000 +0000
185 -+++ nwchem-6.6/src/util/nwc_const.fh 2015-11-26 10:53:46.386110924 +0000
186 -@@ -62,7 +62,7 @@
187 - * Maximum number of unique tags
188 - *
189 - integer nw_max_unq_tags
190 -- parameter (nw_max_unq_tags = 40)
191 -+ parameter (nw_max_unq_tags = nw_max_atom)
192 - *------------------------------------------------------------------------------
193 - * Maximum number of general contractions in a shell
194 - *
195
196 diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml
197 deleted file mode 100644
198 index 61993bb4b..000000000
199 --- a/sci-chemistry/nwchem/metadata.xml
200 +++ /dev/null
201 @@ -1,34 +0,0 @@
202 -<?xml version="1.0" encoding="UTF-8"?>
203 -<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
204 -<pkgmetadata>
205 - <maintainer type="person">
206 - <email>alexxy@g.o</email>
207 - <name>Alexey Shvetsov</name>
208 - </maintainer>
209 - <maintainer type="project">
210 - <email>sci-chemistry@g.o</email>
211 - <name>Gentoo Chemistry Project</name>
212 - </maintainer>
213 - <use>
214 - <flag name="blas">
215 -Use external BLAS library instead of the internal routines
216 -</flag>
217 - <flag name="cuda">
218 -Enable CUDA GPU support for the Tensor Contraction Engine generated
219 -methods (CI, MBPT, CC)
220 -</flag>
221 - <flag name="int64">
222 -Use 64 bits integers
223 -</flag>
224 - <flag name="lapack">
225 -Use external LAPACK library instead of the internal routines
226 -</flag>
227 - <flag name="mrcc">
228 -Compile the routines for Multi Reference Coupled Clusters theory
229 -</flag>
230 - <flag name="nwchem-tests">Install qa tests data</flag>
231 - <flag name="scalapack">
232 -Use external SCALAPACK library
233 -</flag>
234 - </use>
235 -</pkgmetadata>
236
237 diff --git a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild b/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
238 deleted file mode 100644
239 index 980b6f392..000000000
240 --- a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild
241 +++ /dev/null
242 @@ -1,206 +0,0 @@
243 -# Copyright 1999-2014 Gentoo Foundation
244 -# Distributed under the terms of the GNU General Public License v2
245 -
246 -EAPI=5
247 -
248 -PYTHON_COMPAT=( python2_7 )
249 -
250 -inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
251 -
252 -DATE="2013-10-17"
253 -
254 -DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
255 -HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
256 -SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz"
257 -
258 -LICENSE="ECL-2.0"
259 -SLOT="0"
260 -KEYWORDS="~amd64 ~x86"
261 -IUSE="blas mpi doc examples nwchem-tests openmp mrcc python"
262 -
263 -REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )"
264 -
265 -RDEPEND="
266 - sys-fs/sysfsutils
267 - python? ( ${PYTHON_DEPS} )"
268 -DEPEND="${RDEPEND}
269 - app-shells/tcsh
270 - mpi? ( virtual/mpi[fortran] )
271 - doc? (
272 - dev-texlive/texlive-latex
273 - dev-tex/latex2html )"
274 -
275 -LONG_S="${WORKDIR}/${PN}-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
276 -S="${WORKDIR}/${PN}"
277 -
278 -pkg_setup() {
279 - # fortran-2.eclass does not handle mpi wrappers
280 - if use mpi; then
281 - export FC="mpif90"
282 - export F77="mpif77"
283 - export CC="mpicc"
284 - export CXX="mpic++"
285 - else
286 - tc-export FC F77 CC CXX
287 - fi
288 -
289 - use openmp && FORTRAN_NEED_OPENMP=1
290 -
291 - fortran-2_pkg_setup
292 -
293 - if use openmp; then
294 - # based on _fortran-has-openmp() of fortran-2.eclass
295 - local openmp=""
296 - local fcode=ebuild-openmp-flags.f
297 - local _fc=$(tc-getFC)
298 -
299 - pushd "${T}"
300 - cat <<- EOF > "${fcode}"
301 - 1 call omp_get_num_threads
302 - 2 end
303 - EOF
304 -
305 - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
306 - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
307 - done
308 -
309 - rm -f "${fcode}.*"
310 - popd
311 -
312 - append-flags "${openmp}"
313 - fi
314 -
315 - use python && python-single-r1_pkg_setup
316 -}
317 -
318 -src_unpack() {
319 - unpack ${A}
320 - mv "${LONG_S}" "${S}"
321 -}
322 -
323 -src_prepare() {
324 - epatch \
325 - "${FILESDIR}"/nwchem-6.1.1-makefile.patch \
326 - "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch \
327 - "${FILESDIR}"/nwchem-6.1.1-adjust-dir-length.patch
328 - use python && epatch "${FILESDIR}"/nwchem-6.1.1-python_makefile.patch
329 - use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
330 -
331 - sed \
332 - -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
333 - -i src/basis/MakeFile src/basis/GNUmakefile || die
334 - sed \
335 - -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
336 - -i src/nwpw/libraryps/GNUmakefile || die
337 - sed \
338 - -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
339 - -i src/GNUmakefile src/MakeFile || die
340 -
341 - if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
342 - sed \
343 - -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
344 - -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
345 - -i src/config/makefile.h || die
346 - fi
347 -}
348 -
349 -src_compile() {
350 - export USE_SUBGROUPS=yes
351 - if use mpi ; then
352 - export MSG_COMMS=MPI
353 - export USE_MPI=y
354 - export USE_MPIF=y
355 - export MPI_LOC="${EPREFIX}"/usr
356 - export MPI_INCLUDE=$MPI_LOC/include
357 - export MPI_LIB=$MPI_LOC/$(get_libdir)
358 - export LIBMPI="$(mpif90 -showme:link)"
359 - else
360 - unset USE_MPI
361 - unset USE_MPIF
362 - export MSG_COMMS=TCGMSG
363 - export ARMCI_NETWORK=SOCKETS
364 - fi
365 - if [ "$ARCH" = "amd64" ]; then
366 - export NWCHEM_TARGET=LINUX64
367 - elif [ "$ARCH" = "ia64" ]; then
368 - export NWCHEM_TARGET=LINUX64
369 - elif [ "$ARCH" = "x86" ]; then
370 - export NWCHEM_TARGET=LINUX
371 - elif [ "$ARCH" = "ppc" ]; then
372 - export NWCHEM_TARGET=LINUX
373 - else
374 - die "Unknown architecture"
375 - fi
376 - if use python ; then
377 - if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
378 - export USE_PYTHON64=yes
379 - fi
380 - export PYTHONHOME=/usr
381 - export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }')
382 - export PYTHONPATH="./:${S}/contrib/python/"
383 - export NWCHEM_MODULES="all python"
384 - else
385 - export NWCHEM_MODULES="all"
386 - fi
387 - use mrcc && export MRCC_THEORY="TRUE"
388 - if use blas; then
389 - export HAS_BLAS=yes
390 - export BLASOPT="$(pkg-config --libs blas)"
391 - else
392 - unset HAS_BLAS
393 - unset BLASOPT
394 - fi
395 - export LARGE_FILES="TRUE"
396 -
397 - cd src
398 - emake \
399 - DIAG=PAR \
400 - FC=$(tc-getFC) \
401 - CC=$(tc-getCC) \
402 - CXX=$(tc-getCXX) \
403 - NWCHEM_TOP="${S}" \
404 - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
405 -
406 - if use doc; then
407 - cd "${S}"/doc
408 - export VARTEXFONTS="${T}/fonts"
409 - emake \
410 - DIAG=PAR \
411 - NWCHEM_TOP="${S}" \
412 - pdf html
413 - fi
414 -}
415 -
416 -src_install() {
417 - dobin bin/${NWCHEM_TARGET}/nwchem
418 -
419 - insinto /usr/share/NWChem/basis/
420 - doins -r src/basis/libraries src/data
421 - insinto /usr/share/NWChem/nwpw
422 - doins -r src/nwpw/libraryps
423 -
424 - insinto /etc
425 - doins nwchemrc
426 -
427 - use examples && \
428 - insinto /usr/share/NWChem/ && \
429 - doins -r examples
430 -
431 - use nwchem-tests && \
432 - insinto /usr/share/NWChem && \
433 - doins -r QA/tests
434 -
435 - use doc && \
436 - insinto /usr/share/doc/"${P}" && \
437 - doins -r doc/nwahtml && \
438 - doins -r web
439 -
440 -}
441 -
442 -pkg_postinst() {
443 - echo
444 - elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
445 - elog "or copy it in order to tell NWChem the right position of the"
446 - elog "basis library and other necessary data."
447 - echo
448 -}
449
450 diff --git a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild b/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
451 deleted file mode 100644
452 index f11a699df..000000000
453 --- a/sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild
454 +++ /dev/null
455 @@ -1,292 +0,0 @@
456 -# Copyright 1999-2015 Gentoo Foundation
457 -# Distributed under the terms of the GNU General Public License v2
458 -
459 -EAPI=5
460 -
461 -PYTHON_COMPAT=( python2_7 )
462 -
463 -inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
464 -
465 -DATE="2014-09-10"
466 -
467 -DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
468 -HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
469 -SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.gz
470 - http://www.nwchem-sw.org/images/Util_md_sockets.patch.gz
471 - http://www.nwchem-sw.org/images/Hbar.patch.gz
472 - http://www.nwchem-sw.org/images/Tcenxtask.patch.gz
473 - http://www.nwchem-sw.org/images/Hnd_giaxyz_noinline.patch.gz
474 - http://www.nwchem-sw.org/images/Parallelmpi.patch.gz
475 - http://www.nwchem-sw.org/images/Makefile_gcc4x.patch.gz
476 - http://www.nwchem-sw.org/images/Bcast_ccsd.patch.gz
477 - http://www.nwchem-sw.org/images/Elpa_syncs.patch.gz
478 - http://www.nwchem-sw.org/images/Xlmpoles_ifort15.patch.gz
479 - http://www.nwchem-sw.org/images/Ifort15_fpp_offload.patch.gz
480 - http://www.nwchem-sw.org/images/Texas_iorb.patch.gz
481 - http://www.nwchem-sw.org/images/Dmapp_inc.patch.gz
482 - http://www.nwchem-sw.org/images/Print1e.patch.gz
483 - http://www.nwchem-sw.org/images/Hnd_rys.patch.gz
484 - http://www.nwchem-sw.org/images/Tddft_grad.patch.gz"
485 -
486 -LICENSE="ECL-2.0"
487 -SLOT="0"
488 -KEYWORDS="~amd64 ~x86"
489 -IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack"
490 -
491 -REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
492 - scalapack? ( !int64 )
493 - lapack? ( blas )
494 - scalapack? ( blas )"
495 -
496 -RDEPEND="
497 - sys-fs/sysfsutils
498 - blas? ( virtual/blas )
499 - lapack? ( virtual/lapack )
500 - scalapack? ( virtual/scalapack )
501 - cuda? ( dev-util/nvidia-cuda-sdk )
502 - int64? (
503 - blas? ( virtual/blas[int64] )
504 - lapack? ( virtual/lapack[int64] )
505 - )
506 - python? ( ${PYTHON_DEPS} )"
507 -DEPEND="${RDEPEND}
508 - virtual/pkgconfig
509 - app-shells/tcsh
510 - virtual/mpi[fortran]
511 - infiniband? ( || (
512 - sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
513 - sys-cluster/mvapich2[fortran]
514 - ) )
515 - doc? (
516 - dev-texlive/texlive-latex
517 - dev-tex/latex2html )"
518 -
519 -LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
520 -S="${WORKDIR}/${PN}"
521 -
522 -pkg_setup() {
523 - # fortran-2.eclass does not handle mpi wrappers
524 - export FC="mpif90"
525 - export F77="mpif77"
526 - export CC="mpicc"
527 - export CXX="mpic++"
528 -
529 - use openmp && FORTRAN_NEED_OPENMP=1
530 -
531 - fortran-2_pkg_setup
532 -
533 - if use openmp; then
534 - # based on _fortran-has-openmp() of fortran-2.eclass
535 - local openmp=""
536 - local fcode=ebuild-openmp-flags.f
537 - local _fc=$(tc-getFC)
538 -
539 - pushd "${T}"
540 - cat <<- EOF > "${fcode}"
541 - 1 call omp_get_num_threads
542 - 2 end
543 - EOF
544 -
545 - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
546 - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
547 - done
548 -
549 - rm -f "${fcode}.*"
550 - popd
551 -
552 -# append-flags "${openmp}"
553 -# append-ldflags "${openmp}
554 - export FC="${FC} ${openmp}"
555 - export F77="${F77} ${openmp}"
556 - export CC="${CC} ${openmp}"
557 - export CXX="${CXX} ${openmp}"
558 - fi
559 -
560 - use python && python-single-r1_pkg_setup
561 -}
562 -
563 -src_unpack() {
564 - unpack ${A}
565 - mv "${LONG_S}" "${S}"
566 -}
567 -
568 -src_prepare() {
569 - pushd "${S}"/src
570 - for p in Util_md_sockets Hbar Tcenxtask Parallelmpi Makefile_gcc4x Bcast_ccsd Elpa_syncs Xlmpoles_ifort15 Ifort15_fpp_offload Texas_iorb Dmapp_inc Print1e Hnd_rys Tddft_grad
571 - do epatch "${WORKDIR}"/"${p}.patch"
572 - done
573 - cd NWints/hondo
574 - epatch "${WORKDIR}"/Hnd_giaxyz_noinline.patch
575 - popd
576 - epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
577 - epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
578 - use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
579 - use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
580 -
581 - sed \
582 - -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
583 - -i src/basis/MakeFile src/basis/GNUmakefile || die
584 - sed \
585 - -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
586 - -i src/nwpw/libraryps/GNUmakefile || die
587 - sed \
588 - -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
589 - -i src/GNUmakefile src/MakeFile || die
590 -
591 - if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
592 - sed \
593 - -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
594 - -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
595 - -i src/config/makefile.h || die
596 - fi
597 -}
598 -
599 -src_compile() {
600 - export NWCHEM_LONG_PATHS=Y
601 - use openmp && export USE_OPENMP=1
602 - export USE_MPI=y
603 - export USE_MPIF=y
604 - export USE_MPIF4=y
605 - export MPI_LOC="${EPREFIX}"/usr
606 - export MPI_INCLUDE=$MPI_LOC/include
607 - export MPI_LIB=$MPI_LOC/$(get_libdir)
608 - export LIBMPI="$(mpif90 -showme:link)"
609 - if use infiniband; then
610 - export ARMCI_NETWORK=OPENIB
611 - export MSG_COMMS=MPI
612 - else
613 - unset ARMCI_NETWORK
614 - fi
615 - if [ "$ARCH" = "amd64" ]; then
616 - export NWCHEM_TARGET=LINUX64
617 - elif [ "$ARCH" = "ia64" ]; then
618 - export NWCHEM_TARGET=LINUX64
619 - elif [ "$ARCH" = "x86" ]; then
620 - export NWCHEM_TARGET=LINUX
621 - elif [ "$ARCH" = "ppc" ]; then
622 - export NWCHEM_TARGET=LINUX
623 - else
624 - die "Unknown architecture"
625 - fi
626 - if use python ; then
627 - if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
628 - export USE_PYTHON64=yes
629 - fi
630 - export PYTHONHOME=/usr
631 - export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }')
632 - export PYTHONPATH="./:${S}/contrib/python/"
633 - export NWCHEM_MODULES="all python"
634 - else
635 - export NWCHEM_MODULES="all"
636 - fi
637 - use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled Clusters
638 - export CCSDTQ="TRUE" # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
639 - export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear Response
640 - export EACCSD="TRUE" # Electron Affinities at the CCSD level
641 - export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level
642 - unset BLASOPT
643 - local blaspkg="blas"
644 - local lapackpkg="lapack"
645 - if use int64; then
646 - blaspkg="blas-int64"
647 - lapackpkg="lapack-int64"
648 - fi
649 - use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
650 - use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
651 - use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs scalapack)"
652 - if use cuda; then
653 - export TCE_CUDA=Y
654 - export CUDA_PATH=/opt/cuda
655 - export CUDA=${CUDA_PATH}/bin/nvcc
656 - export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
657 - export CUDA_INCLUDE="-I${CUDA_PATH}/include"
658 - export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda -lstdc++"
659 - fi
660 - export LARGE_FILES="TRUE"
661 -
662 - cd src
663 - if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
664 - if use int64; then
665 - export BLAS_SIZE=8
666 - export LAPACK_SIZE=8
667 - export SCALAPACK_SIZE=8
668 - else
669 - emake \
670 - DIAG=PAR \
671 - FC="$(tc-getFC)" \
672 - CC="$(tc-getCC)" \
673 - CXX="$(tc-getCXX)" \
674 - NWCHEM_TOP="${S}" \
675 - clean
676 - emake \
677 - DIAG=PAR \
678 - FC="$(tc-getFC)" \
679 - CC="$(tc-getCC)" \
680 - CXX="$(tc-getCXX)" \
681 - NWCHEM_TOP="${S}" \
682 - 64_to_32
683 - export BLAS_SIZE=4
684 - export LAPACK_SIZE=4
685 - export SCALAPACK_SIZE=4
686 - export USE_64TO32=y
687 - fi
688 - fi
689 - emake \
690 - DIAG=PAR \
691 - FC="$(tc-getFC)" \
692 - CC="$(tc-getCC)" \
693 - CXX="$(tc-getCXX)" \
694 - NWCHEM_TOP="${S}" \
695 - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
696 - nwchem_config
697 - emake \
698 - DIAG=PAR \
699 - FC="$(tc-getFC)" \
700 - CC="$(tc-getCC)" \
701 - CXX="$(tc-getCXX)" \
702 - NWCHEM_TOP="${S}" \
703 - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
704 -
705 - if use doc; then
706 - cd "${S}"/doc
707 - export VARTEXFONTS="${T}/fonts"
708 - emake \
709 - DIAG=PAR \
710 - NWCHEM_TOP="${S}" \
711 - pdf html
712 - fi
713 -}
714 -
715 -src_install() {
716 - dobin bin/${NWCHEM_TARGET}/nwchem
717 -
718 - insinto /usr/share/NWChem/basis/
719 - doins -r src/basis/libraries src/data
720 - insinto /usr/share/NWChem/nwpw
721 - doins -r src/nwpw/libraryps
722 -
723 - insinto /etc
724 - doins nwchemrc
725 -
726 - use examples && \
727 - insinto /usr/share/NWChem/ && \
728 - doins -r examples
729 -
730 - use nwchem-tests && \
731 - insinto /usr/share/NWChem && \
732 - doins -r QA/tests
733 -
734 - use doc && \
735 - insinto /usr/share/doc/"${P}" && \
736 - doins -r doc/nwahtml && \
737 - doins -r web
738 -
739 -}
740 -
741 -pkg_postinst() {
742 - echo
743 - elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
744 - elog "or copy it in order to tell NWChem the right position of the"
745 - elog "basis library and other necessary data."
746 - echo
747 -}
748
749 diff --git a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild b/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
750 deleted file mode 100644
751 index fc2f110e9..000000000
752 --- a/sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild
753 +++ /dev/null
754 @@ -1,278 +0,0 @@
755 -# Copyright 1999-2017 Gentoo Foundation
756 -# Distributed under the terms of the GNU General Public License v2
757 -
758 -EAPI=5
759 -
760 -PYTHON_COMPAT=( python2_7 )
761 -
762 -inherit eutils flag-o-matic fortran-2 multilib python-single-r1 toolchain-funcs
763 -
764 -DATE="2015-10-20"
765 -
766 -DESCRIPTION="Delivering High-Performance Computational Chemistry to Science"
767 -HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page"
768 -PATCH_REPO="http://www.nwchem-sw.org/images"
769 -PATCH_LIST="Tddft_mxvec20 Tools_lib64 Config_libs66 Cosmo_meminit Sym_abelian
770 -Xccvs98 Dplot_tolrho Driver_smalleig Ga_argv Raman_displ Ga_defs Zgesvd Cosmo_dftprint"
771 -SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}.tar.bz2
772 - $(for p in ${PATCH_LIST[@]}; do echo ${PATCH_REPO}/${p}.patch.gz; done)"
773 -
774 -LICENSE="ECL-2.0"
775 -SLOT="0"
776 -KEYWORDS="~amd64 ~x86"
777 -IUSE="blas cuda doc examples infiniband int64 lapack mrcc nwchem-tests openmp python scalapack"
778 -
779 -REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )
780 - scalapack? ( !int64 )
781 - lapack? ( blas )
782 - scalapack? ( blas )"
783 -
784 -RDEPEND="
785 - sys-fs/sysfsutils
786 - blas? ( virtual/blas )
787 - lapack? ( virtual/lapack )
788 - scalapack? ( virtual/scalapack )
789 - cuda? ( dev-util/nvidia-cuda-sdk )
790 - int64? (
791 - blas? ( virtual/blas[int64] )
792 - lapack? ( virtual/lapack[int64] )
793 - )
794 - python? ( ${PYTHON_DEPS} )"
795 -DEPEND="${RDEPEND}
796 - virtual/pkgconfig
797 - app-shells/tcsh
798 - virtual/mpi[fortran]
799 - infiniband? ( || (
800 - sys-cluster/openmpi[fortran,openmpi_fabrics_ofed]
801 - sys-cluster/mvapich2[fortran]
802 - ) )
803 - doc? (
804 - dev-texlive/texlive-latex
805 - dev-tex/latex2html )"
806 -
807 -LONG_S="${WORKDIR}/Nwchem-${PV%_p*}.revision${PV#*_p}-src.${DATE}"
808 -S="${WORKDIR}/${PN}-${PV%_p*}"
809 -
810 -pkg_setup() {
811 - # fortran-2.eclass does not handle mpi wrappers
812 - export FC="mpif90"
813 - export F77="mpif77"
814 - export CC="mpicc"
815 - export CXX="mpic++"
816 -
817 - use openmp && FORTRAN_NEED_OPENMP=1
818 -
819 - fortran-2_pkg_setup
820 -
821 - if use openmp; then
822 - # based on _fortran-has-openmp() of fortran-2.eclass
823 - local openmp=""
824 - local fcode=ebuild-openmp-flags.f
825 - local _fc=$(tc-getFC)
826 -
827 - pushd "${T}"
828 - cat <<- EOF > "${fcode}"
829 - 1 call omp_get_num_threads
830 - 2 end
831 - EOF
832 -
833 - for openmp in -fopenmp -xopenmp -openmp -mp -omp -qsmp=omp; do
834 - "${_fc}" "${openmp}" "${fcode}" -o "${fcode}.x" && break
835 - done
836 -
837 - rm -f "${fcode}.*"
838 - popd
839 -
840 - export FC="${FC} ${openmp}"
841 - export F77="${F77} ${openmp}"
842 - export CC="${CC} ${openmp}"
843 - export CXX="${CXX} ${openmp}"
844 - fi
845 -
846 - use python && python-single-r1_pkg_setup
847 -}
848 -
849 -src_unpack() {
850 - unpack ${A}
851 - mv "${LONG_S}" "${S}"
852 -}
853 -
854 -src_prepare() {
855 - for p in ${PATCH_LIST[@]}
856 - do epatch "${WORKDIR}"/"${p}.patch"
857 - done
858 - epatch "${FILESDIR}"/nwchem-6.1.1-nwchemrc.patch
859 - epatch "${FILESDIR}"/nwchem-6.5-icosahedron_zcoord.patch
860 - epatch "${FILESDIR}"/nwchem-6.6-unique_tags.patch
861 - use python && epatch "${FILESDIR}"/nwchem-6.5-python_makefile.patch
862 - use doc && epatch "${FILESDIR}"/nwchem-6.3-r1-html_doc.patch
863 -
864 - sed \
865 - -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
866 - -i src/basis/MakeFile src/basis/GNUmakefile || die
867 - sed \
868 - -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \
869 - -i src/nwpw/libraryps/GNUmakefile || die
870 - sed \
871 - -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \
872 - -i src/GNUmakefile src/MakeFile || die
873 -
874 - if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then
875 - sed \
876 - -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \
877 - -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \
878 - -i src/config/makefile.h || die
879 - fi
880 -}
881 -
882 -src_compile() {
883 - export NWCHEM_LONG_PATHS=Y
884 - use openmp && export USE_OPENMP=1
885 - export USE_MPI=y
886 - export USE_MPIF=y
887 - export USE_MPIF4=y
888 - export MPI_LOC="${EPREFIX}"/usr
889 - export MPI_INCLUDE=$MPI_LOC/include
890 - export MPI_LIB=$MPI_LOC/$(get_libdir)
891 - export LIBMPI="$(mpif90 -showme:link)"
892 - if use infiniband; then
893 - export ARMCI_NETWORK=OPENIB
894 - export MSG_COMMS=MPI
895 - export IB_INCLUDE="-I${MPI_INCLUDE}"
896 - export IB_LIB="-L${MPI_LIB}"
897 - else
898 - unset ARMCI_NETWORK
899 - fi
900 - if [ "$ARCH" = "amd64" ]; then
901 - export NWCHEM_TARGET=LINUX64
902 - elif [ "$ARCH" = "ia64" ]; then
903 - export NWCHEM_TARGET=LINUX64
904 - elif [ "$ARCH" = "x86" ]; then
905 - export NWCHEM_TARGET=LINUX
906 - elif [ "$ARCH" = "ppc" ]; then
907 - export NWCHEM_TARGET=LINUX
908 - else
909 - die "Unknown architecture"
910 - fi
911 - if use python ; then
912 - if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then
913 - export USE_PYTHON64=yes
914 - fi
915 - export PYTHONHOME=/usr
916 - export PYTHONVERSION=$(eselect python show --python2 |awk -Fpython '{ print $2 }')
917 - export PYTHONPATH="./:${S}/contrib/python/"
918 - export NWCHEM_MODULES="all python"
919 - else
920 - export NWCHEM_MODULES="all"
921 - fi
922 - use mrcc && export MRCC_METHODS="TRUE" # Multi Reference Coupled Clusters
923 - export CCSDTQ="TRUE" # Coupled Clusters Singlets + Dublets + Triplets + Quadruplets
924 - export CCSDTLR="TRUE" # CCSDT (and CCSDTQ?) Linear Response
925 - export EACCSD="TRUE" # Electron Affinities at the CCSD level
926 - export IPCCSD="TRUE" # Ionisation Potentials at the CCSD level
927 - unset BLASOPT
928 - local blaspkg="blas"
929 - local lapackpkg="lapack"
930 - if use int64; then
931 - blaspkg="blas-int64"
932 - lapackpkg="lapack-int64"
933 - fi
934 - use blas && export BLASOPT="$($(tc-getPKG_CONFIG) --libs ${blaspkg})"
935 - use lapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs ${lapackpkg})"
936 - use scalapack && export BLASOPT+=" $($(tc-getPKG_CONFIG) --libs scalapack)"
937 - if use cuda; then
938 - export TCE_CUDA=Y
939 - export CUDA_PATH=/opt/cuda
940 - export CUDA=${CUDA_PATH}/bin/nvcc
941 - export CUDA_FLAGS="-arch=compute_20 -code=sm_20,compute_20"
942 - export CUDA_INCLUDE="-I${CUDA_PATH}/include"
943 - export CUDA_LIBS="-L${CUDA_PATH}/$(get_libdir) -lcublas -lcufft -lcudart -lcuda -lstdc++"
944 - fi
945 - export LARGE_FILES="TRUE"
946 -
947 - cd src
948 - if use blas && [ "$NWCHEM_TARGET" = "LINUX64" ]; then
949 - if use int64; then
950 - export BLAS_SIZE=8
951 - export LAPACK_SIZE=8
952 - export SCALAPACK_SIZE=8
953 - else
954 - emake \
955 - DIAG=PAR \
956 - FC="$(tc-getFC)" \
957 - CC="$(tc-getCC)" \
958 - CXX="$(tc-getCXX)" \
959 - NWCHEM_TOP="${S}" \
960 - clean
961 - emake \
962 - DIAG=PAR \
963 - FC="$(tc-getFC)" \
964 - CC="$(tc-getCC)" \
965 - CXX="$(tc-getCXX)" \
966 - NWCHEM_TOP="${S}" \
967 - 64_to_32
968 - export BLAS_SIZE=4
969 - export LAPACK_SIZE=4
970 - export SCALAPACK_SIZE=4
971 - export USE_64TO32=y
972 - fi
973 - fi
974 - emake \
975 - DIAG=PAR \
976 - FC="$(tc-getFC)" \
977 - CC="$(tc-getCC)" \
978 - CXX="$(tc-getCXX)" \
979 - NWCHEM_TOP="${S}" \
980 - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \
981 - nwchem_config
982 - emake \
983 - DIAG=PAR \
984 - FC="$(tc-getFC)" \
985 - CC="$(tc-getCC)" \
986 - CXX="$(tc-getCXX)" \
987 - NWCHEM_TOP="${S}" \
988 - NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem"
989 -
990 - if use doc; then
991 - cd "${S}"/doc
992 - export VARTEXFONTS="${T}/fonts"
993 - emake \
994 - DIAG=PAR \
995 - NWCHEM_TOP="${S}" \
996 - pdf html
997 - fi
998 -}
999 -
1000 -src_install() {
1001 - dobin bin/${NWCHEM_TARGET}/nwchem
1002 -
1003 - insinto /usr/share/NWChem/basis/
1004 - doins -r src/basis/libraries src/data
1005 - insinto /usr/share/NWChem/nwpw
1006 - doins -r src/nwpw/libraryps
1007 -
1008 - insinto /etc
1009 - doins nwchemrc
1010 -
1011 - use examples && \
1012 - insinto /usr/share/NWChem/ && \
1013 - doins -r examples
1014 -
1015 - use nwchem-tests && \
1016 - insinto /usr/share/NWChem && \
1017 - doins -r QA/tests
1018 -
1019 - use doc && \
1020 - insinto /usr/share/doc/"${P}" && \
1021 - doins -r doc/nwahtml && \
1022 - doins -r web
1023 -
1024 -}
1025 -
1026 -pkg_postinst() {
1027 - echo
1028 - elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc"
1029 - elog "or copy it in order to tell NWChem the right position of the"
1030 - elog "basis library and other necessary data."
1031 - echo
1032 -}