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libint: init at 2.6.0 (#128083)

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Co-authored-by: Sandro <sandro.jaeckel@gmail.com>
Co-authored-by: Robert Hensing <roberth@users.noreply.github.com>
This commit is contained in:
markuskowa 2021-06-27 18:06:11 +02:00 committed by GitHub
parent ebed6e7931
commit a06aeca3bb
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GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 174 additions and 0 deletions
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76
pkgs/development/libraries/libint/default.nix Normal file
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@ -0,0 +1,76 @@
{ lib, stdenv, fetchFromGitHub, autoconf, automake, libtool
, python3, perl, gmpxx, mpfr, boost, eigen, gfortran
, enableFMA ? false
}:
stdenv.mkDerivation rec {
pname = "libint2";
version = "2.6.0";
src = fetchFromGitHub {
owner = "evaleev";
repo = "libint";
rev = "v${version}";
sha256 = "0pbc2j928jyffhdp4x5bkw68mqmx610qqhnb223vdzr0n2yj5y19";
};
patches = [
./fix-paths.patch
];
nativeBuildInputs = [
autoconf
automake
libtool
gfortran
mpfr
python3
perl
gmpxx
];
buildInputs = [ boost ];
enableParallelBuilding = true;
doCheck = true;
configureFlags = [
"--enable-eri=2"
"--enable-eri3=2"
"--enable-eri2=2"
"--with-eri-max-am=7,5,4"
"--with-eri-opt-am=3"
"--with-eri3-max-am=7"
"--with-eri2-max-am=7"
"--with-g12-max-am=5"
"--with-g12-opt-am=3"
"--with-g12dkh-max-am=5"
"--with-g12dkh-opt-am=3"
"--enable-contracted-ints"
"--enable-shared"
] ++ lib.optional enableFMA "--enable-fma";
preConfigure = ''
./autogen.sh
'';
postBuild = ''
# build the fortran interface file
cd export/fortran
make libint_f.o ENABLE_FORTRAN=yes
cd ../..
'';
postInstall = ''
cp export/fortran/libint_f.mod $out/include/
'';
meta = with lib; {
description = "Library for the evaluation of molecular integrals of many-body operators over Gaussian functions";
homepage = "https://github.com/evaleev/libint";
license = with licenses; [ lgpl3Only gpl3Only ];
maintainers = [ maintainers.markuskowa ];
platforms = platforms.linux;
};
}

96
pkgs/development/libraries/libint/fix-paths.patch Normal file
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@ -0,0 +1,96 @@
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)

2
pkgs/top-level/all-packages.nix
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@ -6621,6 +6621,8 @@ in
libinsane = callPackage ../development/libraries/libinsane { };
libint = callPackage ../development/libraries/libint {};
libipfix = callPackage ../development/libraries/libipfix { };
libircclient = callPackage ../development/libraries/libircclient { };