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libint: 2.6.0 -> 2.7.1 (#142835)

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Phillip 2021-10-26 19:44:19 +02:00 committed by GitHub
parent 89a27a2e6f
commit 4441cfb0e3
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GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 16 additions and 101 deletions
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21
pkgs/development/libraries/libint/default.nix
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@ -6,7 +6,7 @@
let
pname = "libint";
version = "2.6.0";
version = "2.7.1";
meta = with lib; {
description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
@ -23,10 +23,22 @@ let
owner = "evaleev";
repo = pname;
rev = "v${version}";
sha256 = "0pbc2j928jyffhdp4x5bkw68mqmx610qqhnb223vdzr0n2yj5y19";
sha256 = "5nSeyT1DhFsA76Dt3dqYfhfBYD+iTl34O3lVeH6+OVw=";
};
patches = [ ./fix-paths.patch ];
# Replace hardcoded "/bin/rm" with normal "rm"
postPatch = ''
for f in \
bin/ltmain.sh \
configure.ac \
src/bin/libint/Makefile \
src/lib/libint/Makefile.library \
tests/eri/Makefile \
tests/hartree-fock/Makefile \
tests/unit/Makefile; do
substituteInPlace $f --replace "/bin/rm" "rm"
done
'';
nativeBuildInputs = [
autoconf
@ -56,8 +68,7 @@ let
"--with-g12dkh-opt-am=3"
"--enable-contracted-ints"
"--enable-shared"
] ++ lib.optional enableFMA "--enable-fma"
++ lib.optional enableFortran "--enable-fortran";
] ++ lib.optional enableFMA "--enable-fma";
makeFlags = [ "export" ];

96
pkgs/development/libraries/libint/fix-paths.patch
View File

@ -1,96 +0,0 @@
diff --git a/export/fortran/Makefile b/export/fortran/Makefile
index 62d8711..a83edc7 100644
--- a/export/fortran/Makefile
+++ b/export/fortran/Makefile
@@ -1,12 +1,14 @@
-TOPDIR = ..
-SRCDIR = ..
+TOPDIR = ../..
+SRCDIR = ../..
--include ../MakeSuffixRules
--include ../MakeVars
--include ../MakeVars.features
+-include ../../lib/MakeSuffixRules
+-include ../../src/bin/MakeVars
+-include ../../src/lib/libint/MakeVars.features
-FCFLAGS := -I../include -I../include/libint2 -D__COMPILING_LIBINT2=1 $(FCFLAGS)
-COMPUTE_LIB = -L../lib -lint2
+FCFLAGS := -I../../include -I../../include/libint2 -D__COMPILING_LIBINT2=1 $(FCFLAGS)
+COMPUTE_LIB = -L../../lib -lint2
+
+CXXCPP = cc -E -I../../include/libint2
.PHONY: clean distclean default make_test check_test
@@ -28,7 +30,7 @@ libint2_types_f.h: $(TOPDIR)/include/libint2.h.i
fortran_example.o: libint_f.o
-fortran_incldefs.h: $(TOPDIR)/include/libint2_types.h
+fortran_incldefs.h: $(TOPDIR)/include/libint2/libint2_types.h
grep '^#' $< | grep -v '#include' > $@
fortran_example: fortran_example.o libint_f.o
diff --git a/src/bin/libint/Makefile b/src/bin/libint/Makefile
index 406306c..bd8a695 100644
--- a/src/bin/libint/Makefile
+++ b/src/bin/libint/Makefile
@@ -59,7 +59,7 @@ test: $(TESTCXXOBJ) $(LIBTARGET)
$(CXX) -o $@ $(CXXFLAGS) $(LDFLAGS) $^ $(SYSLIBS)
$(LIBTARGET): $(LIBOBJ)
- /bin/rm -f $@
+ rm -f $@
$(AR) $(ARFLAGS) $@ $(LIBOBJ)
$(RANLIB) $@
@@ -102,7 +102,7 @@ ifneq ($(CXXDEPENDSUF),none)
%.d: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null
sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
- /bin/rm -f $(*F).$(CXXDEPENDSUF)
+ rm -f $(*F).$(CXXDEPENDSUF)
else
%.d: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
diff --git a/tests/eri/Makefile b/tests/eri/Makefile
index 6223e4f..05909dc 100644
--- a/tests/eri/Makefile
+++ b/tests/eri/Makefile
@@ -62,7 +62,7 @@ ifneq ($(CXXDEPENDSUF),none)
%.d: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null
sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
- /bin/rm -f $(*F).$(CXXDEPENDSUF)
+ rm -f $(*F).$(CXXDEPENDSUF)
else
%.d: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
diff --git a/tests/hartree-fock/Makefile b/tests/hartree-fock/Makefile
index aaebadc..4971472 100644
--- a/tests/hartree-fock/Makefile
+++ b/tests/hartree-fock/Makefile
@@ -95,7 +95,7 @@ ifneq ($(CXXDEPENDSUF),none)
%.d:: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< > /dev/null
sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
- /bin/rm -f $(*F).$(CXXDEPENDSUF)
+ rm -f $(*F).$(CXXDEPENDSUF)
else
%.d:: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)
diff --git a/tests/unit/Makefile b/tests/unit/Makefile
index f2d9400..da9d82b 100644
--- a/tests/unit/Makefile
+++ b/tests/unit/Makefile
@@ -93,7 +93,7 @@ ifneq ($(CXXDEPENDSUF),none)
%.d:: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXGENFLAGS) $< > /dev/null
sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' < $(*F).$(CXXDEPENDSUF) > $(@F)
- /bin/rm -f $(*F).$(CXXDEPENDSUF)
+ rm -f $(*F).$(CXXDEPENDSUF)
else
%.d:: %.cc
$(CXXDEPEND) $(CXXDEPENDFLAGS) -c $(CPPFLAGS) $(CXXGENFLAGS) $< | sed 's/^$*.o/$*.$(OBJSUF) $*.d/g' > $(@F)