science/libint2-psi4: New port: Evaluate the integrals in modern atomic and molecular theory (psi4)
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SUBDIR += libgridxc
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SUBDIR += libint
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SUBDIR += libint2
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SUBDIR += libint2-psi4
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SUBDIR += libkml
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SUBDIR += liblinear
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SUBDIR += libmbd
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35
science/libint2-psi4/Makefile
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35
science/libint2-psi4/Makefile
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PORTNAME= libint2-psi4
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DISTVERSION= 0.1
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CATEGORIES= science
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MASTER_SITES= https://github.com/loriab/libint/releases/download/v${DISTVERSION}/
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DISTFILES= Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Evaluate the integrals in modern atomic and molecular theory (psi4)
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WWW= https://github.com/evaleev/libint
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LICENSE= GPLv3
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LICENSE_FILE= ${WRKSRC}/COPYING
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LIB_DEPENDS= libboost_system.so:devel/boost-libs \
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libgmpxx.so:math/gmp
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USES= cmake:testing eigen:3 python:build
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USE_LDCONFIG= yes
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WRKSRC= ${WRKDIR}/libint-2.7.1
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CMAKE_ARGS= -DLIBINT2_SHGAUSS_ORDERING=gaussian \
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-DPython_EXECUTABLE=${PYTHON_CMD}
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CMAKE_ON= BUILD_SHARED_LIBS \
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REQUIRE_CXX_API
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CMAKE_OFF= ENABLE_FORTRAN \
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REQUIRE_CXX_API_COMPILED
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CONFLICTS= libint2
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post-configure: # workaround for clang hanging on unity_1935_cxx.cxx, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=265809
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@cd ${BUILD_WRKSRC} && \
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${SED} -e 's|%%BUILD_WRKSRC%%|${BUILD_WRKSRC}|g ; s|%%WRKDIR%%|${WRKDIR}|g' < ${FILESDIR}/build.patch | tee p | ${PATCH}
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.include <bsd.port.mk>
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3
science/libint2-psi4/distinfo
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3
science/libint2-psi4/distinfo
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TIMESTAMP = 1669405977
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SHA256 (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 2e1e4560992185ac0fbc74c53bc80476115ef9d0af60c9ad64c510ebe6235584
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SIZE (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 313090742
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13
science/libint2-psi4/files/build.patch
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science/libint2-psi4/files/build.patch
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- workaround for clang hanging on unity_1935_cxx.cxx, see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=265809
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--- build.ninja.orig 2022-11-25 16:11:30.230881000 -0800
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+++ build.ninja 2022-11-25 16:10:18.165198000 -0800
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@@ -890,7 +890,7 @@
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build CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx.o: CXX_COMPILER__int-obj_Release %%BUILD_WRKSRC%%/CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx || cmake_object_order_depends_target_int-obj
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DEFINES = -D__COMPILING_LIBINT2=1
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DEP_FILE = CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx.o.d
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- FLAGS = -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC
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+ FLAGS = -pipe -fstack-protector-strong -fno-strict-aliasing -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC
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INCLUDES = -I%%BUILD_WRKSRC%%/include -I%%WRKDIR%%/libint-2.7.1/src -I%%WRKDIR%%/libint-2.7.1/include -I%%WRKDIR%%/libint-2.7.1/include/libint2
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OBJECT_DIR = CMakeFiles/int-obj.dir
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OBJECT_FILE_DIR = CMakeFiles/int-obj.dir/Unity
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4
science/libint2-psi4/pkg-descr
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science/libint2-psi4/pkg-descr
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Libint is a library for evaluating ERI (electron replusion integral)
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over Cartesian Gaussian fuctions for modern atomic and molecular theory.
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Spacial build for science/psi4.
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science/libint2-psi4/pkg-plist
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science/libint2-psi4/pkg-plist
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include/libint2.h
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include/libint2.hpp
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include/libint2/GenericContract.h
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include/libint2/GenericGaussDeriv.h
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include/libint2/GenericGaussDeriv.impl.h
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include/libint2/GenericScale.h
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include/libint2/ITR_xs_xs.h
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include/libint2/OSVRR_sx_sx.h
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include/libint2/OSVRR_sx_sx_deriv.h
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include/libint2/OSVRR_xs_xs.h
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include/libint2/OSVRR_xs_xs_deriv.h
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include/libint2/VRR_GTG_1d_xx_xx.h
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include/libint2/VRR_GTG_1d_xx_xx_vec.h
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include/libint2/VRR_r12kg12_xs_xs.h
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include/libint2/atom.h
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include/libint2/basis.h
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include/libint2/boys.h
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include/libint2/boys_cheb7.h
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include/libint2/boys_cheb7_v2.h
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include/libint2/boys_fwd.h
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include/libint2/braket.h
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include/libint2/cartesian.h
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include/libint2/cgshell_ordering.h
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include/libint2/cgshellinfo.h
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include/libint2/chemistry/elements.h
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include/libint2/chemistry/sto3g_atomic_density.h
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include/libint2/config.h
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include/libint2/config2.h
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include/libint2/cxxapi.h
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include/libint2/deriv_iter.h
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include/libint2/deriv_map.h
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include/libint2/diis.h
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include/libint2/engine.h
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include/libint2/engine.impl.h
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include/libint2/initialize.h
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include/libint2/lcao/1body.h
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include/libint2/lcao/molden.h
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include/libint2/libint2_iface.h
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include/libint2/libint2_iface_internal.h
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include/libint2/libint2_params.h
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include/libint2/libint2_types.h
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include/libint2/numeric.h
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include/libint2/shell.h
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include/libint2/shgshell_ordering.h
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include/libint2/solidharmonics.h
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include/libint2/statics_definition.h
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include/libint2/tenno_cheb.h
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include/libint2/tenno_cheb15.h
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include/libint2/tensor.h
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include/libint2/tests/unit/fixture.h
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include/libint2/util/any.h
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include/libint2/util/array_adaptor.h
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include/libint2/util/compressed_pair.h
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include/libint2/util/cxxstd.h
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include/libint2/util/deprecated.h
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include/libint2/util/generated/libint2_iface.h
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include/libint2/util/generated/libint2_params.h
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include/libint2/util/generated/libint2_types.h
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include/libint2/util/intpart_iter.h
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include/libint2/util/intrinsic_operations.h
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include/libint2/util/intrinsic_types.h
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include/libint2/util/memory.h
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include/libint2/util/singleton.h
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include/libint2/util/small_vector.h
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include/libint2/util/timer.h
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include/libint2/util/type_traits.h
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include/libint2/util/vector.h
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include/libint2/util/vector_ppc.h
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include/libint2/util/vector_x86.h
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include/libint2/util_types.h
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lib/cmake/libint2/FindEigen3.cmake
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lib/cmake/libint2/libint2-config-version.cmake
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lib/cmake/libint2/libint2-config.cmake
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lib/cmake/libint2/libint2-targets-shared-%%CMAKE_BUILD_TYPE%%.cmake
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lib/cmake/libint2/libint2-targets-shared.cmake
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lib/libint2.so
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lib/libint2.so.2
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libdata/pkgconfig/libint2.pc
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share/libint/2.7.1/basis/3-21g.g94
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share/libint/2.7.1/basis/6-311g_d_p_.g94
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share/libint/2.7.1/basis/6-31g.g94
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share/libint/2.7.1/basis/6-31g_d_.g94
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share/libint/2.7.1/basis/6-31g_d_p_.g94
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share/libint/2.7.1/basis/ano-rcc.g94
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share/libint/2.7.1/basis/aug-cc-pv5z-cabs.g94
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share/libint/2.7.1/basis/aug-cc-pvdz-cabs.g94
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share/libint/2.7.1/basis/aug-cc-pvqz-cabs.g94
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share/libint/2.7.1/basis/aug-cc-pvtz-cabs.g94
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share/libint/2.7.1/basis/augmentation-cc-pv5z-jkfit.g94
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share/libint/2.7.1/basis/augmentation-cc-pv5z-ri.g94
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share/libint/2.7.1/basis/augmentation-cc-pv5z.g94
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share/libint/2.7.1/basis/augmentation-cc-pv6z-ri.g94
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share/libint/2.7.1/basis/augmentation-cc-pv6z.g94
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share/libint/2.7.1/basis/augmentation-cc-pvdz-jkfit.g94
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share/libint/2.7.1/basis/augmentation-cc-pvdz-ri.g94
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share/libint/2.7.1/basis/augmentation-cc-pvdz.g94
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share/libint/2.7.1/basis/augmentation-cc-pvqz-jkfit.g94
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share/libint/2.7.1/basis/augmentation-cc-pvqz-ri.g94
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share/libint/2.7.1/basis/augmentation-cc-pvqz.g94
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share/libint/2.7.1/basis/augmentation-cc-pvtz-jkfit.g94
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share/libint/2.7.1/basis/augmentation-cc-pvtz-ri.g94
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share/libint/2.7.1/basis/augmentation-cc-pvtz.g94
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share/libint/2.7.1/basis/cc-pv5z-jkfit.g94
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share/libint/2.7.1/basis/cc-pv5z-ri.g94
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share/libint/2.7.1/basis/cc-pv5z.g94
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share/libint/2.7.1/basis/cc-pv6z-ri.g94
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share/libint/2.7.1/basis/cc-pv6z.g94
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share/libint/2.7.1/basis/cc-pvdz-f12-cabs.g94
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share/libint/2.7.1/basis/cc-pvdz-f12.g94
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share/libint/2.7.1/basis/cc-pvdz-jkfit.g94
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share/libint/2.7.1/basis/cc-pvdz-ri.g94
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share/libint/2.7.1/basis/cc-pvdz.g94
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share/libint/2.7.1/basis/cc-pvqz-f12-cabs.g94
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share/libint/2.7.1/basis/cc-pvqz-f12.g94
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share/libint/2.7.1/basis/cc-pvqz-jkfit.g94
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share/libint/2.7.1/basis/cc-pvqz-ri.g94
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share/libint/2.7.1/basis/cc-pvqz.g94
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share/libint/2.7.1/basis/cc-pvtz-f12-cabs.g94
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share/libint/2.7.1/basis/cc-pvtz-f12.g94
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share/libint/2.7.1/basis/cc-pvtz-jkfit.g94
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share/libint/2.7.1/basis/cc-pvtz-ri.g94
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share/libint/2.7.1/basis/cc-pvtz.g94
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share/libint/2.7.1/basis/def2-qzvp-c.g94
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share/libint/2.7.1/basis/def2-qzvp-j.g94
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share/libint/2.7.1/basis/def2-qzvp-jk.g94
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share/libint/2.7.1/basis/def2-qzvp.g94
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share/libint/2.7.1/basis/def2-qzvpd.g94
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share/libint/2.7.1/basis/def2-qzvpp-c.g94
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share/libint/2.7.1/basis/def2-qzvpp-j.g94
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share/libint/2.7.1/basis/def2-qzvpp-jk.g94
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share/libint/2.7.1/basis/def2-qzvpp.g94
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share/libint/2.7.1/basis/def2-qzvppd-c.g94
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share/libint/2.7.1/basis/def2-qzvppd.g94
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share/libint/2.7.1/basis/def2-sv(p)-c.g94
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share/libint/2.7.1/basis/def2-sv(p)-j.g94
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share/libint/2.7.1/basis/def2-sv(p)-jk.g94
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share/libint/2.7.1/basis/def2-sv(p).g94
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share/libint/2.7.1/basis/def2-sv.g94
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share/libint/2.7.1/basis/def2-svp-c.g94
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share/libint/2.7.1/basis/def2-svp-j.g94
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share/libint/2.7.1/basis/def2-svp-jk.g94
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share/libint/2.7.1/basis/def2-svp.g94
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share/libint/2.7.1/basis/def2-svpd-c.g94
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share/libint/2.7.1/basis/def2-svpd.g94
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share/libint/2.7.1/basis/def2-tzvp-c.g94
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share/libint/2.7.1/basis/def2-tzvp-j.g94
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share/libint/2.7.1/basis/def2-tzvp-jk.g94
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share/libint/2.7.1/basis/def2-tzvp.g94
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share/libint/2.7.1/basis/def2-tzvpd-c.g94
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share/libint/2.7.1/basis/def2-tzvpd.g94
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share/libint/2.7.1/basis/def2-tzvpp-c.g94
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share/libint/2.7.1/basis/def2-tzvpp-j.g94
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share/libint/2.7.1/basis/def2-tzvpp-jk.g94
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share/libint/2.7.1/basis/def2-tzvpp.g94
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share/libint/2.7.1/basis/def2-tzvppd-c.g94
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share/libint/2.7.1/basis/def2-tzvppd.g94
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share/libint/2.7.1/basis/mini.g94
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share/libint/2.7.1/basis/sto-3g.g94
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share/libint/2.7.1/basis/sto-6g.g94
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@dir include/libint2/fortran
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@dir include/libint2/tests/eri
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@dir include/libint2/tests/fortran
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@dir include/libint2/tests/hartree-fock
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