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science/libint2-psi4: New port: Evaluate the integrals in modern atom…
…ic and molecular theory (psi4)
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| PORTNAME= libint2-psi4 | ||
| DISTVERSION= 0.1 | ||
| CATEGORIES= science | ||
| MASTER_SITES= https://github.com/loriab/libint/releases/download/v${DISTVERSION}/ | ||
| DISTFILES= Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz | ||
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| MAINTAINER= yuri@FreeBSD.org | ||
| COMMENT= Evaluate the integrals in modern atomic and molecular theory (psi4) | ||
| WWW= https://github.com/evaleev/libint | ||
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| LICENSE= GPLv3 | ||
| LICENSE_FILE= ${WRKSRC}/COPYING | ||
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| LIB_DEPENDS= libboost_system.so:devel/boost-libs \ | ||
| libgmpxx.so:math/gmp | ||
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| USES= cmake:testing eigen:3 python:build | ||
| USE_LDCONFIG= yes | ||
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| WRKSRC= ${WRKDIR}/libint-2.7.1 | ||
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| CMAKE_ARGS= -DLIBINT2_SHGAUSS_ORDERING=gaussian \ | ||
| -DPython_EXECUTABLE=${PYTHON_CMD} | ||
| CMAKE_ON= BUILD_SHARED_LIBS \ | ||
| REQUIRE_CXX_API | ||
| CMAKE_OFF= ENABLE_FORTRAN \ | ||
| 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 | ||
| @cd ${BUILD_WRKSRC} && \ | ||
| ${SED} -e 's|%%BUILD_WRKSRC%%|${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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| TIMESTAMP = 1669405977 | ||
| SHA256 (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 2e1e4560992185ac0fbc74c53bc80476115ef9d0af60c9ad64c510ebe6235584 | ||
| SIZE (Libint2-export-5-4-3-6-5-4_mm4f12ob2.tgz) = 313090742 |
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| @@ -0,0 +1,13 @@ | ||
| - 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 | ||
| +++ build.ninja 2022-11-25 16:10:18.165198000 -0800 | ||
| @@ -890,7 +890,7 @@ | ||
| 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 | ||
| DEFINES = -D__COMPILING_LIBINT2=1 | ||
| DEP_FILE = CMakeFiles/int-obj.dir/Unity/unity_1935_cxx.cxx.o.d | ||
| - FLAGS = -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -O2 -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC | ||
| + FLAGS = -pipe -fstack-protector-strong -fno-strict-aliasing -pipe -fstack-protector-strong -fno-strict-aliasing -DNDEBUG -fPIC | ||
| 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 | ||
| OBJECT_DIR = CMakeFiles/int-obj.dir | ||
| OBJECT_FILE_DIR = CMakeFiles/int-obj.dir/Unity |
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| Libint is a library for evaluating ERI (electron replusion integral) | ||
| over Cartesian Gaussian fuctions for modern atomic and molecular theory. | ||
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| Spacial build for science/psi4. |
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| include/libint2.h | ||
| include/libint2.hpp | ||
| include/libint2/GenericContract.h | ||
| include/libint2/GenericGaussDeriv.h | ||
| include/libint2/GenericGaussDeriv.impl.h | ||
| include/libint2/GenericScale.h | ||
| include/libint2/ITR_xs_xs.h | ||
| include/libint2/OSVRR_sx_sx.h | ||
| include/libint2/OSVRR_sx_sx_deriv.h | ||
| include/libint2/OSVRR_xs_xs.h | ||
| include/libint2/OSVRR_xs_xs_deriv.h | ||
| include/libint2/VRR_GTG_1d_xx_xx.h | ||
| include/libint2/VRR_GTG_1d_xx_xx_vec.h | ||
| include/libint2/VRR_r12kg12_xs_xs.h | ||
| include/libint2/atom.h | ||
| include/libint2/basis.h | ||
| include/libint2/boys.h | ||
| include/libint2/boys_cheb7.h | ||
| include/libint2/boys_cheb7_v2.h | ||
| include/libint2/boys_fwd.h | ||
| include/libint2/braket.h | ||
| include/libint2/cartesian.h | ||
| include/libint2/cgshell_ordering.h | ||
| include/libint2/cgshellinfo.h | ||
| include/libint2/chemistry/elements.h | ||
| include/libint2/chemistry/sto3g_atomic_density.h | ||
| include/libint2/config.h | ||
| include/libint2/config2.h | ||
| include/libint2/cxxapi.h | ||
| include/libint2/deriv_iter.h | ||
| include/libint2/deriv_map.h | ||
| include/libint2/diis.h | ||
| include/libint2/engine.h | ||
| include/libint2/engine.impl.h | ||
| include/libint2/initialize.h | ||
| include/libint2/lcao/1body.h | ||
| include/libint2/lcao/molden.h | ||
| include/libint2/libint2_iface.h | ||
| include/libint2/libint2_iface_internal.h | ||
| include/libint2/libint2_params.h | ||
| include/libint2/libint2_types.h | ||
| include/libint2/numeric.h | ||
| include/libint2/shell.h | ||
| include/libint2/shgshell_ordering.h | ||
| include/libint2/solidharmonics.h | ||
| include/libint2/statics_definition.h | ||
| include/libint2/tenno_cheb.h | ||
| include/libint2/tenno_cheb15.h | ||
| include/libint2/tensor.h | ||
| include/libint2/tests/unit/fixture.h | ||
| include/libint2/util/any.h | ||
| include/libint2/util/array_adaptor.h | ||
| include/libint2/util/compressed_pair.h | ||
| include/libint2/util/cxxstd.h | ||
| include/libint2/util/deprecated.h | ||
| include/libint2/util/generated/libint2_iface.h | ||
| include/libint2/util/generated/libint2_params.h | ||
| include/libint2/util/generated/libint2_types.h | ||
| include/libint2/util/intpart_iter.h | ||
| include/libint2/util/intrinsic_operations.h | ||
| include/libint2/util/intrinsic_types.h | ||
| include/libint2/util/memory.h | ||
| include/libint2/util/singleton.h | ||
| include/libint2/util/small_vector.h | ||
| include/libint2/util/timer.h | ||
| include/libint2/util/type_traits.h | ||
| include/libint2/util/vector.h | ||
| include/libint2/util/vector_ppc.h | ||
| include/libint2/util/vector_x86.h | ||
| include/libint2/util_types.h | ||
| lib/cmake/libint2/FindEigen3.cmake | ||
| lib/cmake/libint2/libint2-config-version.cmake | ||
| lib/cmake/libint2/libint2-config.cmake | ||
| lib/cmake/libint2/libint2-targets-shared-%%CMAKE_BUILD_TYPE%%.cmake | ||
| lib/cmake/libint2/libint2-targets-shared.cmake | ||
| lib/libint2.so | ||
| lib/libint2.so.2 | ||
| libdata/pkgconfig/libint2.pc | ||
| share/libint/2.7.1/basis/3-21g.g94 | ||
| share/libint/2.7.1/basis/6-311g_d_p_.g94 | ||
| share/libint/2.7.1/basis/6-31g.g94 | ||
| share/libint/2.7.1/basis/6-31g_d_.g94 | ||
| share/libint/2.7.1/basis/6-31g_d_p_.g94 | ||
| share/libint/2.7.1/basis/ano-rcc.g94 | ||
| share/libint/2.7.1/basis/aug-cc-pv5z-cabs.g94 | ||
| share/libint/2.7.1/basis/aug-cc-pvdz-cabs.g94 | ||
| share/libint/2.7.1/basis/aug-cc-pvqz-cabs.g94 | ||
| share/libint/2.7.1/basis/aug-cc-pvtz-cabs.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pv5z-jkfit.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pv5z-ri.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pv5z.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pv6z-ri.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pv6z.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvdz-jkfit.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvdz-ri.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvdz.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvqz-jkfit.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvqz-ri.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvqz.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvtz-jkfit.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvtz-ri.g94 | ||
| share/libint/2.7.1/basis/augmentation-cc-pvtz.g94 | ||
| share/libint/2.7.1/basis/cc-pv5z-jkfit.g94 | ||
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| share/libint/2.7.1/basis/cc-pv5z.g94 | ||
| share/libint/2.7.1/basis/cc-pv6z-ri.g94 | ||
| share/libint/2.7.1/basis/cc-pv6z.g94 | ||
| share/libint/2.7.1/basis/cc-pvdz-f12-cabs.g94 | ||
| share/libint/2.7.1/basis/cc-pvdz-f12.g94 | ||
| share/libint/2.7.1/basis/cc-pvdz-jkfit.g94 | ||
| share/libint/2.7.1/basis/cc-pvdz-ri.g94 | ||
| share/libint/2.7.1/basis/cc-pvdz.g94 | ||
| share/libint/2.7.1/basis/cc-pvqz-f12-cabs.g94 | ||
| share/libint/2.7.1/basis/cc-pvqz-f12.g94 | ||
| share/libint/2.7.1/basis/cc-pvqz-jkfit.g94 | ||
| share/libint/2.7.1/basis/cc-pvqz-ri.g94 | ||
| share/libint/2.7.1/basis/cc-pvqz.g94 | ||
| share/libint/2.7.1/basis/cc-pvtz-f12-cabs.g94 | ||
| share/libint/2.7.1/basis/cc-pvtz-f12.g94 | ||
| share/libint/2.7.1/basis/cc-pvtz-jkfit.g94 | ||
| share/libint/2.7.1/basis/cc-pvtz-ri.g94 | ||
| share/libint/2.7.1/basis/cc-pvtz.g94 | ||
| share/libint/2.7.1/basis/def2-qzvp-c.g94 | ||
| share/libint/2.7.1/basis/def2-qzvp-j.g94 | ||
| share/libint/2.7.1/basis/def2-qzvp-jk.g94 | ||
| share/libint/2.7.1/basis/def2-qzvp.g94 | ||
| share/libint/2.7.1/basis/def2-qzvpd.g94 | ||
| share/libint/2.7.1/basis/def2-qzvpp-c.g94 | ||
| share/libint/2.7.1/basis/def2-qzvpp-j.g94 | ||
| share/libint/2.7.1/basis/def2-qzvpp-jk.g94 | ||
| share/libint/2.7.1/basis/def2-qzvpp.g94 | ||
| share/libint/2.7.1/basis/def2-qzvppd-c.g94 | ||
| share/libint/2.7.1/basis/def2-qzvppd.g94 | ||
| share/libint/2.7.1/basis/def2-sv(p)-c.g94 | ||
| share/libint/2.7.1/basis/def2-sv(p)-j.g94 | ||
| share/libint/2.7.1/basis/def2-sv(p)-jk.g94 | ||
| share/libint/2.7.1/basis/def2-sv(p).g94 | ||
| share/libint/2.7.1/basis/def2-sv.g94 | ||
| share/libint/2.7.1/basis/def2-svp-c.g94 | ||
| share/libint/2.7.1/basis/def2-svp-j.g94 | ||
| share/libint/2.7.1/basis/def2-svp-jk.g94 | ||
| share/libint/2.7.1/basis/def2-svp.g94 | ||
| share/libint/2.7.1/basis/def2-svpd-c.g94 | ||
| share/libint/2.7.1/basis/def2-svpd.g94 | ||
| share/libint/2.7.1/basis/def2-tzvp-c.g94 | ||
| share/libint/2.7.1/basis/def2-tzvp-j.g94 | ||
| share/libint/2.7.1/basis/def2-tzvp-jk.g94 | ||
| share/libint/2.7.1/basis/def2-tzvp.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpd-c.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpd.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpp-c.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpp-j.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpp-jk.g94 | ||
| share/libint/2.7.1/basis/def2-tzvpp.g94 | ||
| share/libint/2.7.1/basis/def2-tzvppd-c.g94 | ||
| share/libint/2.7.1/basis/def2-tzvppd.g94 | ||
| share/libint/2.7.1/basis/mini.g94 | ||
| share/libint/2.7.1/basis/sto-3g.g94 | ||
| share/libint/2.7.1/basis/sto-6g.g94 | ||
| @dir include/libint2/fortran | ||
| @dir include/libint2/tests/eri | ||
| @dir include/libint2/tests/fortran | ||
| @dir include/libint2/tests/hartree-fock |