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commit: 44c5807630ebbbd0b5163b90214623e3ae91479a |
2 |
Author: Horea Christian <chr <AT> chymera <DOT> eu> |
3 |
AuthorDate: Mon Sep 28 08:41:37 2020 +0000 |
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Commit: Horea Christian <horea.christ <AT> gmail <DOT> com> |
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CommitDate: Mon Sep 28 08:43:32 2020 +0000 |
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URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=44c58076 |
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|
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sci-chemistry/nwchem: removed unmaintained package with broken distfiles |
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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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.../files/nwchem-6.1.1-adjust-dir-length.patch | 22 -- |
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.../nwchem/files/nwchem-6.1.1-makefile.patch | 14 - |
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.../nwchem/files/nwchem-6.1.1-nwchemrc.patch | 13 - |
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.../files/nwchem-6.1.1-python_makefile.patch | 12 - |
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.../nwchem/files/nwchem-6.3-r1-html_doc.patch | 13 - |
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.../files/nwchem-6.5-icosahedron_zcoord.patch | 12 - |
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.../nwchem/files/nwchem-6.5-python_makefile.patch | 15 -- |
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.../nwchem/files/nwchem-6.6-unique_tags.patch | 12 - |
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sci-chemistry/nwchem/metadata.xml | 34 --- |
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sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild | 206 --------------- |
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sci-chemistry/nwchem/nwchem-6.5_p26243-r7.ebuild | 292 --------------------- |
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sci-chemistry/nwchem/nwchem-6.6_p27746-r2.ebuild | 278 -------------------- |
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12 files changed, 923 deletions(-) |
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|
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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 |
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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 |
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@@ -1,22 +0,0 @@ |
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---- 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 $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) |
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- ifeq ($(LONGNWTOP),Y) |
42 |
- errorlongpwd: |
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- @echo " " |
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---- src/basis/GNUmakefile 2012-01-26 08:25:03.999490829 +0100 |
45 |
-+++ src/basis/GNUmakefile 2012-01-26 08:25:15.549490805 +0100 |
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-@@ -34,7 +34,7 @@ |
47 |
- ######################################################## |
48 |
- |
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- LIB_TARGETS = testbasis testbasis.o libcheck |
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-- LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 64 ]; then echo "Y"; fi ) |
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-+ LONGNWTOP = $(shell if [ `echo $(SRCDIR) |wc -m` -gt 80 ]; then echo "Y"; fi ) |
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- ifeq ($(LONGNWTOP),Y) |
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- errorlongpwd: |
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- @echo " " |
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|
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diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch |
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deleted file mode 100644 |
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index a74d887af..000000000 |
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--- a/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch |
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+++ /dev/null |
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@@ -1,14 +0,0 @@ |
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---- 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 @@ |
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- $(LIBRARY): |
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- (echo TARGET is $(TARGET); cd ./src; $(MAKE) || exit 1;) |
67 |
- |
68 |
--$(TESTS) %.x: $(LIBRARY) |
69 |
-+%.x: $(LIBRARY) |
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-+ (cd ./testing; $(MAKE) $@ || exit 1;) |
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-+ |
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-+$(TESTS): $(LIBRARY) |
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- (cd ./testing; $(MAKE) $@ || exit 1;) |
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- |
75 |
- all: $(TESTS) |
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|
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diff --git a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch |
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deleted file mode 100644 |
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index 4e1e0af1e..000000000 |
80 |
--- a/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch |
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+++ /dev/null |
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@@ -1,13 +0,0 @@ |
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---- nwchemrc 2011-12-04 11:29:37.000000000 +0100 |
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-+++ nwchemrc 2011-12-04 11:29:26.000000000 +0100 |
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-@@ -0,0 +1,10 @@ |
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-+nwchem_basis_library /usr/share/NWChem/basis/libraries/ |
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-+nwchem_nwpw_library /usr/share/NWChem/nwpw/libraryps/ |
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-+ffield amber |
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-+amber_1 /usr/share/NWChem/data/amber_s/ |
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-+amber_2 /usr/share/NWChem/data/amber_q/ |
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-+amber_3 /usr/share/NWChem/data/amber_x/ |
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-+amber_4 /usr/share/NWChem/data/amber_u/ |
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-+spce /usr/share/NWChem/data/solvents/spce.rst |
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-+charmm_s /usr/share/NWChem/data/charmm_s/ |
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-+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 |
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index 16973b648..000000000 |
100 |
--- a/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch |
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+++ /dev/null |
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@@ -1,12 +0,0 @@ |
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---- src/config/makefile.h 2011-12-04 12:00:52.000000000 +0100 |
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-+++ src/config/makefile.h 2011-12-04 12:01:56.000000000 +0100 |
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-@@ -2133,7 +2133,7 @@ |
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- endif |
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- ifdef USE_PYTHON64 |
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-- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) |
109 |
-+ CORE_LIBS += $(PYTHONHOME)/lib64/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) |
110 |
- else |
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-- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) |
112 |
-+ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).$(PYTHONLIBTYPE) |
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- endif |
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- endif |
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|
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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 |
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deleted file mode 100644 |
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index de7377bd2..000000000 |
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--- a/sci-chemistry/nwchem/files/nwchem-6.3-r1-html_doc.patch |
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+++ /dev/null |
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@@ -1,13 +0,0 @@ |
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-diff -Naurp old/doc/update_www new/doc/update_www |
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---- doc/update_www 2013-05-18 00:40:51.000000000 +0000 |
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-+++ doc/update_www 2013-05-22 12:15:27.543414281 +0000 |
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-@@ -16,7 +16,8 @@ set document = $argv[1] |
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- echo Updating WWW pages for $document.tex |
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- #............... public |
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- #foreach WWWDIR (/msrc/www/pub/docs/nwchem/doc) |
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--foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc) |
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-+#foreach WWWDIR (/msrc/emslweb/docs/nwchem/doc) |
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-+foreach WWWDIR ("${NWCHEM_TOP}"/web) |
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- # |
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- # Now copy the revised source into the EMSL public WWW tree |
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- echo "update_www: Public pages .. " |
135 |
|
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diff --git a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch b/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch |
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deleted file mode 100644 |
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index acd60d3b3..000000000 |
139 |
--- a/sci-chemistry/nwchem/files/nwchem-6.5-icosahedron_zcoord.patch |
140 |
+++ /dev/null |
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@@ -1,12 +0,0 @@ |
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-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 |
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-+++ 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 |
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- 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 |
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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> |
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- </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> |
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- <flag name="mrcc"> |
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-Compile the routines for Multi Reference Coupled Clusters theory |
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-</flag> |
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- <flag name="nwchem-tests">Install qa tests data</flag> |
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- <flag name="scalapack"> |
232 |
-Use external SCALAPACK library |
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-</flag> |
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- </use> |
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-</pkgmetadata> |
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|
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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 |
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index 980b6f392..000000000 |
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--- a/sci-chemistry/nwchem/nwchem-6.3_p2-r1.ebuild |
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+++ /dev/null |
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@@ -1,206 +0,0 @@ |
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-# 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" |
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- |
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-LICENSE="ECL-2.0" |
259 |
-SLOT="0" |
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-KEYWORDS="~amd64 ~x86" |
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-IUSE="blas mpi doc examples nwchem-tests openmp mrcc python" |
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- |
263 |
-REQUIRED_USE="python? ( ${PYTHON_REQUIRED_USE} )" |
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- |
265 |
-RDEPEND=" |
266 |
- sys-fs/sysfsutils |
267 |
- python? ( ${PYTHON_DEPS} )" |
268 |
-DEPEND="${RDEPEND} |
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- app-shells/tcsh |
270 |
- mpi? ( virtual/mpi[fortran] ) |
271 |
- doc? ( |
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- dev-texlive/texlive-latex |
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- 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 |
-} |