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commit: e0d920e4f7bfd13255db486199e459d5243ba38e |
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Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
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AuthorDate: Sun Dec 2 01:32:22 2012 +0000 |
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Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org> |
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CommitDate: Sun Dec 2 01:32:22 2012 +0000 |
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URL: http://git.overlays.gentoo.org/gitweb/?p=proj/sci.git;a=commit;h=e0d920e4 |
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|
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[sci-chemistry/nwchem] Initial import from bug #393139. Mpi still doesnt work |
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|
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Package-Manager: portage-2.2.0_alpha143 |
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RepoMan-Options: --force |
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|
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--- |
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sci-chemistry/nwchem/ChangeLog | 12 ++ |
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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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sci-chemistry/nwchem/metadata.xml | 12 ++ |
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sci-chemistry/nwchem/nwchem-6.1.1.ebuild | 137 ++++++++++++++++++++ |
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7 files changed, 222 insertions(+), 0 deletions(-) |
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|
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diff --git a/sci-chemistry/nwchem/ChangeLog b/sci-chemistry/nwchem/ChangeLog |
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new file mode 100644 |
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index 0000000..89671d8 |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/ChangeLog |
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@@ -0,0 +1,12 @@ |
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+# ChangeLog for sci-chemistry/nwchem |
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+# Copyright 1999-2012 Gentoo Foundation; Distributed under the GPL v2 |
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+# $Header: $ |
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+ |
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+*nwchem-6.1.1 (02 Dec 2012) |
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+ |
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+ 02 Dec 2012; Alexey Shvetsov <alexxy@g.o> |
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+ +files/nwchem-6.1.1-adjust-dir-length.patch, |
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+ +files/nwchem-6.1.1-makefile.patch, +files/nwchem-6.1.1-nwchemrc.patch, |
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+ +files/nwchem-6.1.1-python_makefile.patch, +metadata.xml, |
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+ +nwchem-6.1.1.ebuild: |
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+ [sci-chemistry/nwchem] Initial import from bug #393139. Mpi still doesnt work |
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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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new file mode 100644 |
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index 0000000..859c764 |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-adjust-dir-length.patch |
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@@ -0,0 +1,22 @@ |
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+--- src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:05.189490945 +0100 |
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++++ src/nwpw/libraryps/GNUmakefile 2012-01-26 08:24:16.499490923 +0100 |
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+@@ -10,7 +10,7 @@ |
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+ |
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+ USES_BLAS = |
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+ |
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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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+--- src/basis/GNUmakefile 2012-01-26 08:25:03.999490829 +0100 |
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++++ src/basis/GNUmakefile 2012-01-26 08:25:15.549490805 +0100 |
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+@@ -34,7 +34,7 @@ |
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+ ######################################################## |
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+ |
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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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new file mode 100644 |
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index 0000000..a74d887 |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-makefile.patch |
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@@ -0,0 +1,14 @@ |
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+--- src/tools/global/GNUmakefile 2011-12-03 14:34:01.000000000 +0100 |
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++++ src/tools/global/GNUmakefile 2011-12-03 14:37:40.000000000 +0100 |
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+@@ -68,7 +68,10 @@ |
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+ $(LIBRARY): |
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+ (echo TARGET is $(TARGET); cd ./src; $(MAKE) || exit 1;) |
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+ |
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+-$(TESTS) %.x: $(LIBRARY) |
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++%.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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+ |
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+ 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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new file mode 100644 |
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index 0000000..4e1e0af |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-nwchemrc.patch |
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@@ -0,0 +1,13 @@ |
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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/ |
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|
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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 |
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new file mode 100644 |
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index 0000000..7753d8f |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/files/nwchem-6.1.1-python_makefile.patch |
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@@ -0,0 +1,12 @@ |
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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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+ # |
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+ ifdef USE_PYTHON64 |
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+- CORE_LIBS += $(PYTHONHOME)/lib64/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).a |
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++ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).a |
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+ else |
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+- CORE_LIBS += $(PYTHONHOME)/lib/python$(PYTHONVERSION)/config/libpython$(PYTHONVERSION).a |
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++ CORE_LIBS += $(PYTHONHOME)/lib/libpython$(PYTHONVERSION).a |
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+ endif |
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+ endif |
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|
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diff --git a/sci-chemistry/nwchem/metadata.xml b/sci-chemistry/nwchem/metadata.xml |
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new file mode 100644 |
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index 0000000..7d880f8 |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/metadata.xml |
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@@ -0,0 +1,12 @@ |
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+<?xml version="1.0" encoding="UTF-8"?> |
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+<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd"> |
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+<pkgmetadata> |
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+ <herd>sci-chemistry</herd> |
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+ <maintainer> |
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+ <email>alexxy@g.o</email> |
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+ <name>Alexey Shvetsov</name> |
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+ </maintainer> |
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+ <use> |
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+ <flag name="nwchem-tests">Install qa tests data</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-6.1.1.ebuild b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild |
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new file mode 100644 |
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index 0000000..51a5c62 |
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--- /dev/null |
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+++ b/sci-chemistry/nwchem/nwchem-6.1.1.ebuild |
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@@ -0,0 +1,137 @@ |
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+# Copyright 1999-2012 Gentoo Foundation |
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+# Distributed under the terms of the GNU General Public License v2 |
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+# $Header: $ |
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+ |
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+EAPI=5 |
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+ |
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+inherit eutils fortran-2 multilib python toolchain-funcs |
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+ |
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+DESCRIPTION="NWChem: Delivering High-Performance Computational Chemistry to Science" |
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+HOMEPAGE="http://www.nwchem-sw.org/index.php/Main_Page" |
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+DATE="2012-06-27" |
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+SRC_URI="http://www.nwchem-sw.org/images/Nwchem-${PV}-src.${DATE}.tar.gz" |
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+LICENSE="ECL-2.0" |
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+SLOT="0" |
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+KEYWORDS="~x86 ~amd64" |
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+IUSE="mpi examples nwchem-tests python" |
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+ |
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+RDEPEND=" |
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+ sys-fs/sysfsutils |
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+" |
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+ |
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+DEPEND="${RDEPEND} |
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+ virtual/fortran |
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+ mpi? ( virtual/mpi[fortran] ) |
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+" |
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+ |
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+S="${WORKDIR}/${P}-src" |
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+ |
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+pkg_setup() { |
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+ fortran-2_pkg_setup |
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+ python_set_active_version 2 |
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+ python_pkg_setup |
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+} |
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+ |
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+src_prepare() { |
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+ epatch "${FILESDIR}"/nwchem-${PV}-makefile.patch |
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+ epatch "${FILESDIR}"/nwchem-${PV}-nwchemrc.patch |
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+ epatch "${FILESDIR}"/nwchem-${PV}-adjust-dir-length.patch |
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+ if use python ; then |
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+ epatch "${FILESDIR}"/nwchem-${PV}-python_makefile.patch |
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+ fi |
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+ sed -e "s:DBASIS_LIBRARY=\"'\$(SRCDIR)'\":DBASIS_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ |
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+ -i src/basis/MakeFile \ |
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+ -i src/basis/GNUmakefile || die |
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+ sed -e "s:DNWPW_LIBRARY=\"'\$(SRCDIR)'\":DNWPW_LIBRARY=\"'${EPREFIX}/usr/share/NWChem'\":g" \ |
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+ -i src/nwpw/libraryps/GNUmakefile || die |
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+ sed -e "s:-DCOMPILATION_DIR=\"'\$(TOPDIR)'\":-DCOMPILATION_DIR=\"''\":g" \ |
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+ -i src/GNUmakefile \ |
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+ -i src/MakeFile |
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+ |
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+ if [[ $(tc-getFC) == *-*-*-*-gfortran ]]; then |
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+ sed -e "s:ifneq (\$(FC),gfortran):ifneq (\$(FC),$(tc-getFC)):g" \ |
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+ -e "s:ifeq (\$(FC),gfortran):ifeq (\$(FC),$(tc-getFC)):g" \ |
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+ -i src/config/makefile.h || die |
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+ fi |
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+} |
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+ |
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+src_compile() { |
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+ export USE_SUBGROUPS=yes |
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+ if use mpi ; then |
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+ export MSG_COMMS=MPI |
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+ export USE_MPI=yes |
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+ export MPI_LOC=/usr |
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+ export MPI_INCLUDE=$MPI_LOC/include |
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+ export MPI_LIB=$MPI_LOC/$(get_libdir) |
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+ export LIBMPI="-lfmpich -lmpich -lpthread" # fix mpi linking! |
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+ fi |
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+ if [ "$ARCH" = "amd64" ]; then |
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+ export NWCHEM_TARGET=LINUX64 |
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+ elif [ "$ARCH" = "ia64" ]; then |
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+ export NWCHEM_TARGET=LINUX64 |
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+ elif [ "$ARCH" = "x86" ]; then |
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+ export NWCHEM_TARGET=LINUX |
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+ elif [ "$ARCH" = "ppc" ]; then |
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+ export NWCHEM_TARGET=LINUX |
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+ else |
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+ die "Unknown architecture" |
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+ fi |
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+ if use python ; then |
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+ if [ "$ARCH" = "amd64" ] || [ "$ARCH" = "ia64" ]; then |
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+ export USE_PYTHON64=yes |
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+ fi |
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+ export PYTHONHOME=/usr |
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+ export PYTHONVERSION=$(eselect python show|awk -Fpython '{ print $2 }') |
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+ export PYTHONPATH="./:${S}/contrib/python/" |
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+ export NWCHEM_MODULES="all python" |
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+ else |
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+ export NWCHEM_MODULES="all" |
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+ fi |
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+ |
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+ cd src |
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+ emake \ |
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+ DIAG=PAR \ |
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+ FC=$(tc-getFC) \ |
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+ CC=$(tc-getCC) \ |
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+ CXX=$(tc-getCXX) \ |
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+ NWCHEM_TOP="${S}" \ |
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+ NWCHEM_EXECUTABLE="${S}/bin/${NWCHEM_TARGET}/nwchem" \ |
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+ || die "Compilation failed" |
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+} |
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+ |
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+src_install() { |
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+ dobin bin/${NWCHEM_TARGET}/nwchem || die "Failed to install binary" |
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+ |
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+ dodir /usr/share/NWChem/basis || die "Failed to create data directory" |
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+ insinto /usr/share/NWChem/basis/libraries |
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+ doins -r src/basis/libraries/* || die "Failed to install basis library" |
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+ dodir /usr/share/NWChem/data || die "Failed to create data directory" |
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+ insinto /usr/share/NWChem/data |
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+ doins -r src/data/* || die "Failed to install data" |
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+ dodir /usr/share/NWChem/nwpw || die "Failed to create data directory" |
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+ insinto /usr/share/NWChem/nwpw/libraryps |
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+ doins -r src/nwpw/libraryps/* || die "Failed to install data" |
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+ |
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+ insinto /etc |
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+ doins nwchemrc |
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+ |
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+ if use examples ; then |
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+ dodir /usr/share/NWChem/examples || die "Failed to create examples directory" |
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+ insinto /usr/share/NWChem/examples |
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+ doins -r examples/* || die "Failed to install examples" |
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+ fi |
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+ |
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+ if use nwchem-tests ; then |
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+ dodir /usr/share/NWChem/tests || die "Failed to create tests directory" |
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+ insinto /usr/share/NWChem/tests |
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+ doins -r QA/tests/* || "Failed to install tests" |
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+ fi |
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+} |
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+ |
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+pkg_postinst() { |
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+ elog |
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+ elog "The user will need to link \$HOME/.nwchemrc to /etc/nwchemrc" |
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+ elog "or copy it in order to tell NWChem the right position of the" |
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+ elog "basis library and other necessary data." |
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+ elog |
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+} |
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