test solid harmonic ordering runtime switchable #271
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@@ -55,7 +55,7 @@ jobs: | |
| - name: Install prerequisite MacOS packages | ||
| if: ${{ steps.skip_check.outputs.should_skip != 'true' && matrix.os == 'macos-latest' }} | ||
| run: | | ||
| brew install ninja gcc@10 boost eigen bison ccache automake [email protected] numpy scipy | ||
| echo "FC=/usr/local/bin/gfortran-10" >> $GITHUB_ENV | ||
| echo "EIGEN3_INCLUDE_DIR=/usr/local/include/eigen3" >> $GITHUB_ENV | ||
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| Original file line number | Diff line number | Diff line change | ||||
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| @@ -0,0 +1,130 @@ | ||||||
| ### Run-Time Compatibility | ||||||
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| Functions are provided to check the library configuration and solid harmonics orderings at runtime: | ||||||
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| Note: As of v2.8.0 (libtool-based), the configuration_accessor() function will return `(nyi)` by default. | ||||||
| Packagers are encouraged to patch a generated configuration string into file `configuration.cc.cmake.in` to | ||||||
| imitate future cmake-based behavior. See sample patch below. The string can be generated by editing | ||||||
| and running `export/cmake/configuration-gen.py`. | ||||||
| Also patch MAX_AM_ERI in `CMakeLists.txt` (of export tarball; `export/cmake/CMakeLists.txt.export` in repo src). | ||||||
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| ``` | ||||||
| libint2::initialize(); | ||||||
| printf("SHGShell: %d\n", libint2::solid_harmonics_ordering()); | ||||||
| libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian); | ||||||
| printf("SHGShell: %d\n", libint2::solid_harmonics_ordering()); | ||||||
| // if patched as described above | ||||||
| printf("Configuration: %s\n", libint2::configuration_accessor().c_str()); | ||||||
| printf("Supports: dddd=%d mmmm=%d\n", libint2::supports("eri_dddd_d0"), libint2::supports("eri_mmmm_d0")); | ||||||
| libint2::finalize(); | ||||||
| ``` | ||||||
| ``` | ||||||
| SHGShell: 1 | ||||||
| SHGShell: 2 | ||||||
| Configuration: eri_dddd_d0_l2;eri_ffff_d0;ss;... | ||||||
| Supports: dddd=1 mmmm=0 | ||||||
| ``` | ||||||
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| For the C library, a similar function is available: | ||||||
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| ``` | ||||||
| printf("CMake Configuration (C) : %s\n", configuration_accessor()); | ||||||
| ``` | ||||||
| ``` | ||||||
| CMake Configuration (C) : eri_dddd_d0;eri_ffff_d0;ss;... | ||||||
| ``` | ||||||
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| If you have a built libint2 library whose history you don't know, a command like this on Linux can provide the same information: | ||||||
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| ``` | ||||||
| strings -n80 /a/random/L2/lying/around/libint2.so | ||||||
| ``` | ||||||
| ``` | ||||||
| ss;onebody_ii_d0;onebody_hh_d0;eri_iiI_d0;eri_iii_d0;eri_II_d0;eri_ii_d0;eri_hhhh_d0;eri_hhH_d0;eri_hhh_d0;eri_HH_d0;eri_hh_d0;eri_gggg_d1;eri_dddd_d1 | ||||||
| ``` | ||||||
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| A patch like the following is suitable for an export tarball generated from the next following. | ||||||
| [See guide](#configuration-codes) for decoding the configuration components. | ||||||
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| ``` | ||||||
| --- src/configuration.cc.cmake.in 2023-09-05 09:13:50.000000000 -0400 | ||||||
| +++ src/configuration.cc.cmake.in_basic 2023-09-05 23:41:00.444396591 -0400 | ||||||
| @@ -24,6 +24,6 @@ | ||||||
| @return the semicolon-separated strings from CMake components */ | ||||||
| const char * configuration_accessor() { | ||||||
| //return "@Libint2_CONFIG_COMPONENTS@"; | ||||||
| - return "(nyi)"; | ||||||
| + return "ss;multipole_nn_d0;multipole_mm_d0;multipole_ll_d0;multipole_kk_d0;multipole_ii_d0;multipole_hh_d0;multipole_gg_d0;multipole_ff_d0;multipole_dd_d0;onebody_ii_d0;onebody_hh_d0;onebody_gg_d0;onebody_ff_d0;onebody_dd_d0;onebody_hh_d1;onebody_gg_d1;onebody_ff_d1;onebody_dd_d1;onebody_gg_d2;onebody_ff_d2;onebody_dd_d2;eri_hhhh_d0;eri_gggg_d0;eri_ffff_d0;eri_dddd_d0;eri_gggg_d1;eri_ffff_d1;eri_dddd_d1;eri_iiI_d0;eri_hhI_d0;eri_hhH_d0;eri_ggI_d0;eri_ggH_d0;eri_ggG_d0;eri_ffI_d0;eri_ffH_d0;eri_ffG_d0;eri_ffF_d0;eri_ddI_d0;eri_ddH_d0;eri_ddG_d0;eri_ddF_d0;eri_ddD_d0;eri_hhH_d1;eri_ggH_d1;eri_ggG_d1;eri_ffH_d1;eri_ffG_d1;eri_ffF_d1;eri_ddH_d1;eri_ddG_d1;eri_ddF_d1;eri_ddD_d1;eri_iii_d0;eri_hhi_d0;eri_hhh_d0;eri_ggi_d0;eri_ggh_d0;eri_ggg_d0;eri_ffi_d0;eri_ffh_d0;eri_ffg_d0;eri_fff_d0;eri_ddi_d0;eri_ddh_d0;eri_ddg_d0;eri_ddf_d0;eri_ddd_d0;eri_hhh_d1;eri_ggh_d1;eri_ggg_d1;eri_ffh_d1;eri_ffg_d1;eri_fff_d1;eri_ddh_d1;eri_ddg_d1;eri_ddf_d1;eri_ddd_d1;eri_II_d0;eri_HH_d0;eri_GG_d0;eri_FF_d0;eri_DD_d0;eri_HH_d1;eri_GG_d1;eri_FF_d1;eri_DD_d1;eri_ii_d0;eri_hh_d0;eri_gg_d0;eri_ff_d0;eri_dd_d0;eri_hh_d1;eri_gg_d1;eri_ff_d1;eri_dd_d1;g12_gggg_d0;g12_ffff_d0;g12_dddd_d0;g12_gggg_d1;g12_ffff_d1;g12_dddd_d1"; | ||||||
| } | ||||||
| ``` | ||||||
| ``` | ||||||
| ./configure \ | ||||||
| --enable-eri=1 \ | ||||||
| --enable-eri3=1 \ | ||||||
| --enable-eri2=1 \ | ||||||
| --enable-1body=2 \ | ||||||
| --enable-g12=1 \ | ||||||
| --disable-1body-property-derivs \ | ||||||
| --with-multipole-max-order=10 \ | ||||||
| --with-g12-max-am=4 \ | ||||||
| --with-eri-max-am=5,4 \ | ||||||
| --with-eri3-max-am=6,5 \ | ||||||
| --with-eri2-max-am=6,5 \ | ||||||
| --with-max-am=6,5 | ||||||
| ``` | ||||||
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| #### Configuration Codes | ||||||
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| Evenually, these will be CMake Components, too. | ||||||
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| ``` | ||||||
| multipole_hh_dD - library includes spherical multipole integrals with max angular momentum up to | ||||||
| "h" (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "multipole_ii_d0" means mpole ints are available for L=6. | ||||||
| onebody_hh_dD - library includes 1-body integrals with max angular momentum up to "h" | ||||||
| (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "onebody_ii_d1" means onebody gradient ints are | ||||||
| available for L=6. | ||||||
| eri_hhhh_dD - library includes 2-body integrals with 4 centers and max angular momentum up to | ||||||
| "h" (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "eri_ffff_d1" means 4-center gradient ints are | ||||||
| available for L=3. That is, the library was configured with at least | ||||||
| "--enable-eri=1 --with-eri-max-am=?,>=3". | ||||||
| eri_hhL_dD - library includes 2-body integrals with 3 centers and max angular momentum up to | ||||||
| eri_hhl_dD Cartesian "h" for the two paired centers and Cartesian "l" or solid harmonics "L" | ||||||
| for the unpaired/fitting center, (h/l=(sp)dfghikl..., L=(SP)DFGHIKL...; l>=h | ||||||
| enumerated; s,p not enumerated) and derivative order "D" (D=0,1,2,...). The | ||||||
| "eri_hhL_dD" component is always available when 3-center ints are present. When pure | ||||||
| solid harmonics are assumed for 3-center ints, "eri_hhl_dD" will *not be available*. | ||||||
| For example, the presence of "eri_ffG_d0" means 3-center energy ints are | ||||||
| available for L=3 (paired centers) and L=4 (fitting center). That is, the library | ||||||
| was configured with at least "--enable-eri3=0 --with-max-am=3 --with-eri3-max-am=4". | ||||||
| The presence of "eri_ffg_d0" means the library configuration did not additionally | ||||||
| include "--enable-eri3-pure-sh[=yes]". | ||||||
| eri_HH_dD - library includes 2-body integrals with 2 centers and max angular momentum up to | ||||||
| eri_hh_dD Cartesian "h" or solid harmonics "H", (h=(sp)dfghikl..., H=(SP)DFGHIKL...; s,p not | ||||||
| enumerated) and derivative order "D" (D=0,1,2,...). The "eri_HH_dD" component is | ||||||
| always available when 2-center ints are present. When pure solid harmonics are | ||||||
| assumed for 2-center ints, "eri_hh_dD" will *not be available*. | ||||||
| For example, the presence of "eri_FF_d2" means 2-center Hessian ints are | ||||||
| available for L=3. That is, the library was configured with at least | ||||||
| "--enable-eri2=2 --with-eri2-max-am=?,?,>=3". The presence of "eri_ff_d2" means the | ||||||
| library configuration did not additionally include "--enable-eri2-pure-sh[=yes]". | ||||||
| g12_hhhh_dD - library includes F12 integrals with Gaussian factors max angular momentum up to | ||||||
| "h" (h=(sp)dfghikl...; s,p not enumerated) and derivative order "D" (D=0,1,2,...). | ||||||
| For example, the presence of "g12_iiii_d2" means g12 Hessian ints are available for L=6. | ||||||
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| cart shell_set used_by | ||||||
| -------- --------- ------- | ||||||
| ss - library integrals use ordering standard + standard = mpqc4, cp2k, psi4 (psi4 requires runtime-setting of solid harmonic ordering to Gaussian) | ||||||
| so - library integrals use ordering + orca | ||||||
| is - library integrals use ordering intv3 + standard = mpqc3 | ||||||
| io - library integrals use ordering + orca | ||||||
| gs - library integrals use ordering gamess + standard = gamess | ||||||
| go - library integrals use ordering + orca | ||||||
| os - library integrals use ordering orca + standard | ||||||
| oo - library integrals use ordering + orca = orca | ||||||
| bs - library integrals use ordering bagel + standard = bagel | ||||||
| bo - library integrals use ordering + orca | ||||||
| ``` | ||||||
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@@ -125,6 +125,9 @@ esac | |
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering) | ||
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_STANDARD,$LIBINT_SHGSHELL_ORDERING_STANDARD) | ||
| AC_DEFINE_UNQUOTED(LIBINT_SHGSHELL_ORDERING_GAUSSIAN,$LIBINT_SHGSHELL_ORDERING_GAUSSIAN) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING_STANDARD) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING_GAUSSIAN) | ||
| AC_SUBST(LIBINT_SHGSHELL_ORDERING,$libint_shgshell_ordering) | ||
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| LIBINT_SHELL_SET_STANDARD=1 AC_SUBST(LIBINT_SHELL_SET_STANDARD) | ||
| LIBINT_SHELL_SET_ORCA=2 AC_SUBST(LIBINT_SHELL_SET_ORCA) | ||
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| Original file line number | Diff line number | Diff line change |
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@@ -34,10 +34,10 @@ strip_some_preproc_symb:: exportdir | |
| -rm $(TOPDIR)/$(EXPORTDIR)/include/libint2/config.h.cmake.tmp | ||
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| exportdir:: | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/INSTALL.export $(TOPDIR)/$(EXPORTDIR)/INSTALL | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/LICENSE.export $(TOPDIR)/$(EXPORTDIR)/LICENSE | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/README.md $(TOPDIR)/$(EXPORTDIR)/README.md | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/INSTALL.md $(TOPDIR)/$(EXPORTDIR)/INSTALL.md | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING $(TOPDIR)/$(EXPORTDIR)/COPYING | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/COPYING.LESSER $(TOPDIR)/$(EXPORTDIR)/COPYING.LESSER | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCTOPDIR)/CITATION $(TOPDIR)/$(EXPORTDIR)/CITATION | ||
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@@ -98,6 +98,7 @@ exportdir:: | |
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/CMakeLists.txt.include.export $(TOPDIR)/$(EXPORTDIR)/include/CMakeLists.txt | ||
| $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/cmake | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/libint2-config.cmake.in $(TOPDIR)/$(EXPORTDIR)/cmake/libint2-config.cmake.in | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/libint2.pc.cmake.in $(TOPDIR)/$(EXPORTDIR)/cmake/libint2.pc.cmake.in | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/hftest.cmake $(TOPDIR)/$(EXPORTDIR)/cmake/hftest.cmake | ||
| $(INSTALL) $(INSTALLDIROPT) $(TOPDIR)/$(EXPORTDIR)/cmake/modules | ||
| -$(INSTALL) $(INSTALLLIBOPT) $(SRCDIR)/cmake/modules/*.cmake $(TOPDIR)/$(EXPORTDIR)/cmake/modules | ||
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| Original file line number | Diff line number | Diff line change |
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| @@ -1,4 +1,5 @@ | ||
| cmake_minimum_required(VERSION 3.16) # 3.16: unity build | ||
| # 3.15: new Python detection | ||
| # 3.8: introduced C++ standards as features | ||
| cmake_policy(SET CMP0079 NEW) | ||
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@@ -15,6 +16,7 @@ if (LIBINT_BUILDID) | |
| else(LIBINT_BUILDID) | ||
| set(LIBINT_EXT_VERSION ${LIBINT_VERSION}) | ||
| endif(LIBINT_BUILDID) | ||
| set(MAX_AM_ERI "") # patch here in export tarball w/highest 4-center, 0-deriv ERI AM in numbers | ||
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| # Add module directory and modules ===================================================================================== | ||
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@@ -28,6 +30,10 @@ include(RedefaultableOption) | |
| include(CMakePushCheckState) | ||
| include(AddCustomTargetSubproject) | ||
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| include(GNUInstallDirs) | ||
| set(L2 Libint2) # Namespace | ||
| set(pnv libint2) # projectnameversion | ||
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| # Options ============================================================================================================== | ||
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| redefaultable_option(REQUIRE_CXX_API "C++11 Libint interface" ON) | ||
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@@ -188,12 +194,17 @@ foreach(FN IN LISTS LIBINT2_LIBRARY_CXX_SRC) | |
| list(APPEND LIB_CXX_SRC "src/${FN}") | ||
| endforeach() | ||
| # Create object files to use for static and shared libraries | ||
| add_library(libint2_obj OBJECT ${LIB_CXX_SRC} "src/configuration.cc") | ||
| target_include_directories(libint2_obj PRIVATE include ${PROJECT_BINARY_DIR}/include) | ||
| # Compile static library with position independent code | ||
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| target_compile_definitions(libint2_obj PRIVATE __COMPILING_LIBINT2) | ||
| target_compile_features(libint2_obj PUBLIC "cxx_std_11") | ||
| set_target_properties( | ||
| libint2_obj | ||
| PROPERTIES | ||
| UNITY_BUILD TRUE | ||
| ) | ||
| if (TARGET MPFR::GMPXX) | ||
| target_link_libraries(libint2_obj PUBLIC MPFR::GMPXX) | ||
| endif() | ||
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@@ -404,14 +415,23 @@ if (LIBINT_HAS_CXX_API) | |
| tests/unit/test-shell-order.cc | ||
| tests/unit/test-util.cc | ||
| ) | ||
| add_executable(unit_tests_s-libint2 EXCLUDE_FROM_ALL tests/unit/test.cc ${utests_src}) | ||
| target_compile_definitions(unit_tests_s-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE) | ||
| target_link_libraries(unit_tests_s-libint2 libint2_cxx) | ||
| add_test(libint2/unit_s/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_s-libint2) | ||
| set_tests_properties(libint2/unit_s/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC) | ||
| add_test(NAME libint2/unit_s/run | ||
| COMMAND $<TARGET_FILE:unit_tests_s-libint2>) | ||
| set_tests_properties(libint2/unit_s/run | ||
| PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC) | ||
| add_executable(unit_tests_g-libint2 EXCLUDE_FROM_ALL tests/unit/test_g.cc ${utests_src}) | ||
| target_compile_definitions(unit_tests_g-libint2 PRIVATE -DNO_LIBINT_COMPILER_CODE) | ||
| target_link_libraries(unit_tests_g-libint2 libint2_cxx) | ||
| add_test(libint2/unit_g/build "${CMAKE_COMMAND}" --build ${CMAKE_BINARY_DIR} --target unit_tests_g-libint2) | ||
| set_tests_properties(libint2/unit_g/build PROPERTIES FIXTURES_SETUP LIBINT2_UNIT_TESTS_EXEC) | ||
| add_test(NAME libint2/unit_g/run | ||
| COMMAND $<TARGET_FILE:unit_tests_g-libint2>) | ||
| set_tests_properties(libint2/unit_g/run | ||
| PROPERTIES FIXTURES_REQUIRED LIBINT2_UNIT_TESTS_EXEC) | ||
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| add_executable(hf-libint2 EXCLUDE_FROM_ALL tests/hartree-fock/hartree-fock.cc) | ||
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@@ -545,6 +565,8 @@ configure_file( | |
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| # In the future CMake switchover, configuration.h/cc define a string summary of capabilities. @ONLY is maximally deferred in case config2 changes the | ||
| # summary (as it used to when LIBINT_SHGSHELL_ORDERING was library-config-time selected). | ||
| # Note that in the future CMake switchover, configuration.cc should be a .cmake.in in the repo. It is not, for the moment, so the libtool build | ||
| # of the library works and because there's nothing to substitute until CMake knows the build configuration. | ||
| #configure_file(${PROJECT_SOURCE_DIR}/include/libint2/util/configuration.h.cmake.in ${PROJECT_BINARY_DIR}/include/libint2/util/configuration.h @ONLY) | ||
| configure_file(src/configuration.cc.cmake.in ${PROJECT_BINARY_DIR}/src/configuration.cc @ONLY) | ||
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@@ -554,15 +576,18 @@ configure_file( | |
| @ONLY | ||
| ) | ||
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| include(JoinPaths) | ||
| join_paths(libdir_for_pc_file "\${exec_prefix}" "${CMAKE_INSTALL_LIBDIR}") | ||
| join_paths(includedir_for_pc_file "\${prefix}" "${CMAKE_INSTALL_INCLUDEDIR}") | ||
| configure_file(cmake/libint2.pc.cmake.in libint2.pc @ONLY) | ||
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| install( | ||
| FILES ${CMAKE_CURRENT_BINARY_DIR}/libint2.pc | ||
| DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig/ | ||
| COMPONENT ${L2}_Development | ||
| ) | ||
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| # install cmake-processed files | ||
| install(FILES ${PROJECT_BINARY_DIR}/include/libint2/config.h | ||
| DESTINATION "${LIBINT2_INSTALL_INCLUDEDIR}/libint2") | ||
| install(FILES ${PROJECT_BINARY_DIR}/include/libint2/basis.h | ||
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