Package: src:libint2 Version: 2.3.0~beta3-2 Severity: wishlist Tags: patch Dear maintainer,
As you probably know, libint2 has a feature to setup basisset objects by
the basisset name like code below, using bundled basisset definition files.
libint2::BasisSet obs("cc-pVDZ", atoms);
What do you think about packaging the basisset definition files in
libint2-data package or something like that? I'm believing basisset
definition files can be considered under public domain as they are
scientific data, but I'm not very sure that there is no copyright issue.
I'm attaching a patch for this, and for some additional issues I've
found. I hope this will help you.
By the way, thank you very much for your quick fixing #851546. But it
is still marked as open, just in case you have not noticed.
Kind regards.
diff -Nru libint2-2.3.0~beta3/debian/changelog
libint2-2.3.0~beta3/debian/changelog
--- libint2-2.3.0~beta3/debian/changelog 2017-01-21 04:40:07.000000000
+0900
+++ libint2-2.3.0~beta3/debian/changelog 2017-01-21 15:31:07.000000000
+0900
@@ -1,3 +1,15 @@
+libint2 (2.3.0~beta3-2+basisset0) UNRELEASED; urgency=medium
+
+ * Non-maintainer upload.
+ * Install basisset definition files via libint2-data package.
+ * Install document files from the upstream.
+ * Respect DEB_BUILD_OPTIONS=parallel.
+ * Avoid using convenience copy from boost.
+ * debian/watch: Scan the upstream github repository.
+ * Fix comma separated file list in the debian/copyright file.
+
+ -- Katsuhiko Nishimra <ktns...@gmail.com> Sat, 21 Jan 2017 15:31:07 +0900
+
libint2 (2.3.0~beta3-2) unstable; urgency=medium
* Upload to unstable.
diff -Nru libint2-2.3.0~beta3/debian/control libint2-2.3.0~beta3/debian/control
--- libint2-2.3.0~beta3/debian/control 2016-10-02 06:37:03.000000000 +0900
+++ libint2-2.3.0~beta3/debian/control 2017-01-21 15:31:07.000000000 +0900
@@ -14,6 +14,7 @@
Section: libs
Architecture: any
Depends: ${shlibs:Depends}, ${misc:Depends}
+Recommends: libint2-data (=${binary:Version})
Description: Computation Chemistry Integral Evaluation Library
The LIBINT library is used to evaluate the traditional (electron repulsion)
and certain novel two-body matrix elements (integrals) over Cartesian
@@ -34,7 +35,7 @@
Package: libint2-dev
Section: libdevel
Architecture: any
-Depends: ${shlibs:Depends}, ${misc:Depends}, libint2-2 (= ${binary:Version})
+Depends: ${shlibs:Depends}, ${misc:Depends}, libint2-2 (= ${binary:Version}),
libboost-dev
Description: Computation Chemistry Integral Evaluation Library (development
files)
The Libint2 library is used to evaluate the traditional (electron
repulsion) and certain novel two-body matrix elements (integrals) over
@@ -51,3 +52,24 @@
doubles (CCSD) method, as well as explicitly correlated R12 methods.
.
This package contains the static library and header files.
+
+Package: libint2-data
+Architecture: all
+Depends: ${misc:Depends}
+Recommends: libint2-2 (= ${binary:Version})
+Description: Computation Chemistry Integral Evaluation Library (data files)
+ The Libint2 library is used to evaluate the traditional (electron
+ repulsion) and certain novel two-body matrix elements (integrals) over
+ Cartesian Gaussian functions used in modern atomic and molecular
+ theory. The idea of the library is to let computer write optimized
+ code for computing such integrals. There are two primary advantages to
+ this: much less human effort is required to write code for computing
+ new integrals, and code can be optimized specifically for a particular
+ computer architecture (e.g., vector processor).
+ .
+ Libint2 has been utilized to implement methods such as Hartree-Fock
+ (HF) and Kohn-Sham density functional theory (KS DFT), second-order
+ Moeller-Plesset perturbation theory (MP2), coupled cluster singles and
+ doubles (CCSD) method, as well as explicitly correlated R12 methods.
+ .
+ This package contains basis set definition files.
diff -Nru libint2-2.3.0~beta3/debian/copyright
libint2-2.3.0~beta3/debian/copyright
--- libint2-2.3.0~beta3/debian/copyright 2015-09-02 21:30:13.000000000
+0900
+++ libint2-2.3.0~beta3/debian/copyright 2017-01-21 15:31:07.000000000
+0900
@@ -10,7 +10,7 @@
Copyright: Curtis Janssen
License: GPL-2+
-Files: include/util_types.h, tests/*
+Files: include/util_types.h tests/*
Copyright: 2004-2014 Edward F. Valeev
License: GPL-2+
diff -Nru libint2-2.3.0~beta3/debian/libint2-2.docs
libint2-2.3.0~beta3/debian/libint2-2.docs
--- libint2-2.3.0~beta3/debian/libint2-2.docs 1970-01-01 09:00:00.000000000
+0900
+++ libint2-2.3.0~beta3/debian/libint2-2.docs 2017-01-21 15:29:11.000000000
+0900
@@ -0,0 +1,2 @@
+CITATION
+README.md
diff -Nru libint2-2.3.0~beta3/debian/libint2-data.install
libint2-2.3.0~beta3/debian/libint2-data.install
--- libint2-2.3.0~beta3/debian/libint2-data.install 1970-01-01
09:00:00.000000000 +0900
+++ libint2-2.3.0~beta3/debian/libint2-data.install 2017-01-21
15:29:11.000000000 +0900
@@ -0,0 +1 @@
+usr/share/libint/*/basis/*.g94
diff -Nru libint2-2.3.0~beta3/debian/libint2-data.lintian-overrides
libint2-2.3.0~beta3/debian/libint2-data.lintian-overrides
--- libint2-2.3.0~beta3/debian/libint2-data.lintian-overrides 1970-01-01
09:00:00.000000000 +0900
+++ libint2-2.3.0~beta3/debian/libint2-data.lintian-overrides 2017-01-21
15:31:07.000000000 +0900
@@ -0,0 +1,2 @@
+libint2-data: file-name-contains-wildcard-character
usr/share/libint/*/basis/*g*.g94
+libint2-data: file-name-contains-wildcard-character
usr/share/libint/*/basis/*G*.g94
diff -Nru libint2-2.3.0~beta3/debian/libint2-dev.links
libint2-2.3.0~beta3/debian/libint2-dev.links
--- libint2-2.3.0~beta3/debian/libint2-dev.links 1970-01-01
09:00:00.000000000 +0900
+++ libint2-2.3.0~beta3/debian/libint2-dev.links 2017-01-21
15:31:07.000000000 +0900
@@ -0,0 +1,2 @@
+usr/share/doc/libint2-2/CITATION usr/share/doc/libint2-dev/CITATION
+usr/share/doc/libint2-2/README.md usr/share/doc/libint2-dev/README.md
diff -Nru libint2-2.3.0~beta3/debian/patches/no_convenience_copy.patch
libint2-2.3.0~beta3/debian/patches/no_convenience_copy.patch
--- libint2-2.3.0~beta3/debian/patches/no_convenience_copy.patch
1970-01-01 09:00:00.000000000 +0900
+++ libint2-2.3.0~beta3/debian/patches/no_convenience_copy.patch
2017-01-21 15:29:11.000000000 +0900
@@ -0,0 +1,75 @@
+--- a/export/MakeRules.export
++++ b/export/MakeRules.export
+@@ -16,7 +16,6 @@
+ -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/chemistry/*.h
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)/chemistry
+ $(INSTALL) $(INSTALLDIROPT)
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)/util
+ -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/include/libint2/util/*.h
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)/util
+- gunzip -c $(SRCTOPDIR)/external/boost.tar.gz | tar -xf - -C
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)
+
+ install_pkgconfig::
+ $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(pkgconfigdir)
+--- a/export/Makefile
++++ b/export/Makefile
+@@ -94,6 +94,5 @@
+ -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/doc/Libint_Logo3_alt.eps
$(TOPDIR)/$(EXPORTDIR)/doc/Libint_Logo3_alt.eps
+ -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/Makefile.doc.export
$(TOPDIR)/$(EXPORTDIR)/doc/Makefile.in
+ $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/external
+- -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/external/boost.tar.gz
$(TOPDIR)/$(EXPORTDIR)/external/boost.tar.gz
+ $(TOPOBJDIR)/config.status --config >
$(TOPDIR)/$(EXPORTDIR)/compiler.config
+
+--- a/export/Makefile.tests.export
++++ b/export/Makefile.tests.export
+@@ -46,14 +46,6 @@
+ $(TEST3): $(TEST3).o
+ $(LTLINK) $(CXX) $(LDFLAGS) $(COMPUTE_LIB) $(SYSLIBS) -lpthread -o $@ $^
+
+-.PHONY: unpack_boost
+-
+-$(TEST2).o :: unpack_boost
+-$(TEST3).o :: unpack_boost
+-
+-unpack_boost::
+- gunzip -c $(SRCDIR)/external/boost.tar.gz | tar -xf - -C
$(TOPDIR)/include/libint2
+-
+ clean:: targetclean
+ -rm -f */*.o */*.d
+
+--- a/src/lib/MakeRules.in
++++ b/src/lib/MakeRules.in
+@@ -32,7 +32,6 @@
+ -$(INSTALL) $(INSTALLLIBOPT)
$(SRCTOPDIR)/include/$(NAME)$(VERSION)/chemistry/*.h
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)/chemistry
+ -$(INSTALL) $(INSTALLLIBOPT)
$(SRCTOPDIR)/include/$(NAME)$(VERSION)/util/*.h
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)/util
+ -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/*.h
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)
+- gunzip -c $(SRCTOPDIR)/external/boost.tar.gz | tar -xf - -C
$(DESTDIR)$(includedir)/$(NAME)$(VERSION)
+
+ install_target:: $(TOPDIR)/lib/$(TARGET)
+ $(INSTALL) $(INSTALLDIROPT) $(DESTDIR)$(libdir)
+--- a/tests/hartree-fock/Makefile
++++ b/tests/hartree-fock/Makefile
+@@ -66,24 +66,20 @@
+ -rm -rf $(TEST1) $(TEST2) *.o *.d
+
+ distclean:: realclean
+- -rm -rf $(TOPDIR)/include/libint2/boost
+
+ realclean:: clean
+
+ targetclean:: clean
+
+-$(TOPDIR)/include/libint2/boost/preprocessor.hpp:
$(SRCDIR)/$(TOPDIR)/external/boost.tar.gz
+- gunzip -c $(SRCDIR)/$(TOPDIR)/external/boost.tar.gz | tar -xf - -C
$(TOPDIR)/include/libint2
+-
+ depend:: $(CXXTEST1DEP) $(CXXTEST2DEP)
+
+ ifneq ($(CXXDEPENDSUF),none)
+-%.d:: %.cc $(TOPDIR)/include/libint2/boost/preprocessor.hpp
++%.d:: %.cc
+ $(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null
+ sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
+ /bin/rm -f $(*F).$(CXXDEPENDSUF)
+ else
+-%.d:: %.cc $(TOPDIR)/include/libint2/boost/preprocessor.hpp
++%.d:: %.cc
+ $(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed
's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
+ endif
+
diff -Nru libint2-2.3.0~beta3/debian/patches/series
libint2-2.3.0~beta3/debian/patches/series
--- libint2-2.3.0~beta3/debian/patches/series 2017-01-20 03:18:16.000000000
+0900
+++ libint2-2.3.0~beta3/debian/patches/series 2017-01-21 15:29:11.000000000
+0900
@@ -0,0 +1 @@
+no_convenience_copy.patch
diff -Nru libint2-2.3.0~beta3/debian/rules libint2-2.3.0~beta3/debian/rules
--- libint2-2.3.0~beta3/debian/rules 2016-10-02 15:26:53.000000000 +0900
+++ libint2-2.3.0~beta3/debian/rules 2017-01-21 15:29:11.000000000 +0900
@@ -4,7 +4,7 @@
#export LD_LIBRARY_PATH=$(CURDIR)/lib/.libs
%:
- dh $@
+ dh $@ --parallel
override_dh_auto_configure:
./autogen.sh
diff -Nru libint2-2.3.0~beta3/debian/watch libint2-2.3.0~beta3/debian/watch
--- libint2-2.3.0~beta3/debian/watch 2015-09-02 21:30:13.000000000 +0900
+++ libint2-2.3.0~beta3/debian/watch 2017-01-21 15:31:07.000000000 +0900
@@ -1,2 +1,4 @@
version=3
-http://sf.net/libint/libint-([\d.]+)-stable\.tgz
+opts=filenamemangle=s/.+\/v2?(\d\S+)\.tar\.gz/libint2-$1\.tar\.gz/,\
+uversionmangle=s/(\d)-(RC|rc|pre|dev|beta|alpha)\.(\d*)$/$1~$2$3/ \
+ https://github.com/evaleev/libint/tags .*/v2?(\d\S+)\.tar\.gz
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