evaleev · evaleev · Jan 11, 2026 · Jan 11, 2026 · Jan 11, 2026 · Jan 11, 2026
diff --git a/.github/workflows/cmake.yml b/.github/workflows/cmake.yml
@@ -5,6 +5,7 @@ on:
     branches:
       - master
   pull_request:
+  workflow_dispatch:
 
 jobs:
   build_repo:
@@ -36,7 +37,7 @@ jobs:
         -DBUILD_SHARED_LIBS=OFF
         -DCMAKE_POSITION_INDEPENDENT_CODE=ON
         -DMPIEXEC_PREFLAGS='--bind-to;none;--allow-run-as-root'
-        -DENABLE_FORTRAN=ON
+        -DLIBINT2_ENABLE_FORTRAN=ON
         -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/build/library/install
         -DPython_EXECUTABLE=${{ matrix.os == 'macos-15' && '/opt/homebrew/bin/python3.14' || '/usr/bin/python3' }}
     outputs:

diff --git a/configure.ac b/configure.ac
@@ -1400,8 +1400,8 @@ LD="$LD" LDFLAGS="$LDFLAGS" LIBS="-lm $LIBS $FLIBS" \
 LN_S="$LN_S" NM="$NM" RANLIB="$RANLIB"
 
 dnl --------- expand some variables -----------
-DATADIR_ABSOLUTE=`eval echo $datarootdir`/libint/$LIBINT_VERSION
-AC_SUBST(DATADIR_ABSOLUTE)
+LIBINT_DATADIR_ABSOLUTE=`eval echo $datarootdir`/libint/$LIBINT_VERSION
+AC_SUBST(LIBINT_DATADIR_ABSOLUTE)
 
 dnl Check if sources compiled with CXX and CXXGEN can be linked together
 CXX_COMPATIBLE_WITH_CXXGEN=yes

diff --git a/export/cmake/CMakeLists.txt.export b/export/cmake/CMakeLists.txt.export
@@ -36,20 +36,20 @@ set(pnv libint2) # projectnameversion
 
 # Options ==============================================================================================================
 
-redefaultable_option(REQUIRE_CXX_API "C++11 Libint interface" ON)
-redefaultable_option(ENABLE_FORTRAN "Fortran03+ Libint interface" OFF)
-redefaultable_option(ENABLE_MPFR "Use GNU MPFR library for high-precision testing (EXPERTS ONLY)" OFF)
+redefaultable_option(LIBINT2_REQUIRE_CXX_API "C++11 Libint interface" ON)
+redefaultable_option(LIBINT2_ENABLE_FORTRAN "Fortran03+ Libint interface" OFF)
+redefaultable_option(LIBINT2_ENABLE_MPFR "Use GNU MPFR library for high-precision testing (EXPERTS ONLY)" OFF)
 redefaultable_option(LIBINT2_BUILD_SHARED_AND_STATIC_LIBS "Build in one shot static and shared library variants. Uses -fPIC." OFF)
 redefaultable_option(LIBINT2_PYTHON "Python bindings" OFF)
-redefaultable_option(LIBINT_USE_BUNDLED_BOOST "Force use of bundled Boost" OFF)
+redefaultable_option(LIBINT2_USE_BUNDLED_BOOST "Force use of bundled Boost" OFF)
 
 if (NOT LIBINT2_REALTYPE)
     set(LIBINT2_REALTYPE double)
 endif()
 
-if (ENABLE_FORTRAN)
+if (LIBINT2_ENABLE_FORTRAN)
     enable_language(Fortran)
-endif(ENABLE_FORTRAN)
+endif(LIBINT2_ENABLE_FORTRAN)
 
 # SHG ordering
 # these are known orderings, must match config.h
@@ -75,7 +75,7 @@ endif(HAVE_POSIX_MEMALIGN)
 
 # Features =============================================================================================================
 
-if (ENABLE_MPFR)
+if (LIBINT2_ENABLE_MPFR)
     find_package(MPFR)
     if (TARGET MPFR::GMPXX)
         set(LIBINT_HAS_MPFR 1)
@@ -116,11 +116,11 @@ if (TARGET libint2_Eigen)
 else(TARGET libint2_Eigen)
   set(LIBINT_HAS_CXX_API 0)
 endif(TARGET libint2_Eigen)
-if (REQUIRE_CXX_API AND NOT ${LIBINT_HAS_CXX_API})
-  message(FATAL_ERROR "C++ API cannot be built without Eigen3; configure (via CMake) and install Eigen3 and add the install prefix to CMAKE_PREFIX_PATH, or add -DREQUIRE_CXX_API=OFF to the CMake command line if the C++ API is not required")
+if (LIBINT2_REQUIRE_CXX_API AND NOT ${LIBINT_HAS_CXX_API})
+  message(FATAL_ERROR "C++ API cannot be built without Eigen3; configure (via CMake) and install Eigen3 and add the install prefix to CMAKE_PREFIX_PATH, or add -DLIBINT2_REQUIRE_CXX_API=OFF to the CMake command line if the C++ API is not required")
 endif()
 
-if (NOT LIBINT_USE_BUNDLED_BOOST)
+if (NOT LIBINT2_USE_BUNDLED_BOOST)
   if (NOT TARGET Boost::headers)
     find_package(Boost 1.29)
   endif()
@@ -163,7 +163,7 @@ if (NOT LIBINT_USE_BUNDLED_BOOST)
 endif()
 
 # if usable Boost.Preprocessor not found install the bundled version
-if (NOT LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS OR LIBINT_USE_BUNDLED_BOOST)
+if (NOT LIBINT_HAS_SYSTEM_BOOST_PREPROCESSOR_VARIADICS OR LIBINT2_USE_BUNDLED_BOOST)
     file(MAKE_DIRECTORY ${CMAKE_BINARY_DIR}/include/libint2)
     execute_process(
             COMMAND ${CMAKE_COMMAND} -E tar xzf ${PROJECT_SOURCE_DIR}/external/boost.tar.gz
@@ -182,7 +182,7 @@ endif()
 # * And for Python bindings, it's required along with its headers.
 if (LIBINT2_PYTHON)
     find_package(Python COMPONENTS Interpreter Development REQUIRED)
-elseif (ENABLE_FORTRAN)
+elseif (LIBINT2_ENABLE_FORTRAN)
     find_package(Python COMPONENTS Interpreter REQUIRED)
 else()
     find_package(Python COMPONENTS Interpreter)
@@ -369,20 +369,20 @@ if (LIBINT_HAS_CXX_API)
       )
     endif()
   endif()
-  get_filename_component(DATADIR_ABSOLUTE "${CMAKE_INSTALL_PREFIX}/${LIBINT2_INSTALL_DATADIR}" ABSOLUTE)
+  get_filename_component(LIBINT_DATADIR_ABSOLUTE "${CMAKE_INSTALL_PREFIX}/${LIBINT2_INSTALL_DATADIR}" ABSOLUTE)
   target_compile_definitions(libint2_cxx_prerequisites INTERFACE
-        $<BUILD_INTERFACE:SRCDATADIR="${PROJECT_SOURCE_DIR}/lib/basis">
+        $<BUILD_INTERFACE:LIBINT_SRCDATADIR="${PROJECT_SOURCE_DIR}/lib/basis">
   )
   if (NOT MSVC)
-      # TODO fix the DATADIR define escaping on Windows
+      # TODO fix the LIBINT_DATADIR define escaping on Windows
       # * below works fine in tests
       # * but fails in Psi4 compile
       # * prefix replacement in conda used instead on Windows
       # * LIBINT2_INSTALL_DATADIR -> LIBINT2_INSTALL_BASISDIR
       target_compile_definitions(
         libint2_cxx_prerequisites
         INTERFACE
-          $<INSTALL_INTERFACE:DATADIR="\$\{_IMPORT_PREFIX\}/${LIBINT2_INSTALL_DATADIR}">
+          $<INSTALL_INTERFACE:LIBINT_DATADIR="\$\{_IMPORT_PREFIX\}/${LIBINT2_INSTALL_DATADIR}">
         )
   endif()
 
@@ -532,7 +532,7 @@ endif (LIBINT_HAS_CXX_API)
 
 # Fortran bindings =====================================================================================================
 
-if (ENABLE_FORTRAN)
+if (LIBINT2_ENABLE_FORTRAN)
     # specify the location of modules
     set(CMAKE_Fortran_MODULE_DIRECTORY "${PROJECT_BINARY_DIR}/fortran/modules/")
 
@@ -609,7 +609,7 @@ if (ENABLE_FORTRAN)
         DESTINATION "${LIBINT2_INSTALL_INCLUDEDIR}"
         )
 
-endif(ENABLE_FORTRAN)
+endif(LIBINT2_ENABLE_FORTRAN)
 
 # Configure files ======================================================================================================
 

diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in
@@ -126,9 +126,9 @@ namespace libint2 {
        *       The expected location of the file is determined by BasisSet::data_path as follows:
        *       <ol>
        *         <li> specified by LIBINT_DATA_PATH environmental variable, if defined </li>
-       *         <li> specified by DATADIR macro variable, if defined </li>
-       *         <li> specified by SRCDATADIR macro variable, if defined </li>
-       *         <li> hardwired to directory \c @DATADIR_ABSOLUTE@/basis </li>
+       *         <li> specified by LIBINT_DATADIR macro variable, if defined </li>
+       *         <li> specified by LIBINT_SRCDATADIR macro variable, if defined </li>
+       *         <li> hardwired to directory \c @LIBINT_DATADIR_ABSOLUTE@/basis </li>
        *       </ol>
        */
       BasisSet(std::string name,
@@ -403,9 +403,9 @@ namespace libint2 {
       /** determines the path to the data directory, as follows:
        *       <ol>
        *         <li> specified by LIBINT_DATA_PATH environmental variable, if defined </li>
-       *         <li> specified by DATADIR macro variable, if defined </li>
-       *         <li> specified by SRCDATADIR macro variable, if defined </li>
-       *         <li> hardwired to directory \c @DATADIR_ABSOLUTE@/basis </li>
+       *         <li> specified by LIBINT_DATADIR macro variable, if defined </li>
+       *         <li> specified by LIBINT_SRCDATADIR macro variable, if defined </li>
+       *         <li> hardwired to directory \c @LIBINT_DATADIR_ABSOLUTE@/basis </li>
        *       </ol>
        *  @throw std::system_error if the path is not valid, or cannot be determined
        *  @return valid path to the data directory
@@ -417,12 +417,12 @@ namespace libint2 {
           path = data_path_env;
         }
         else {
-#if defined(DATADIR)
-          path = std::string{DATADIR};
-#elif defined(SRCDATADIR)
-          path = std::string{SRCDATADIR};
+#if defined(LIBINT_DATADIR)
+          path = std::string{LIBINT_DATADIR};
+#elif defined(LIBINT_SRCDATADIR)
+          path = std::string{LIBINT_SRCDATADIR};
 #else
-          path = std::string("@DATADIR_ABSOLUTE@");
+          path = std::string("@LIBINT_DATADIR_ABSOLUTE@");
 #endif
         }
         // validate basis_path = path + "/basis"

diff --git a/tests/hartree-fock/Makefile b/tests/hartree-fock/Makefile
@@ -6,7 +6,7 @@ endif
 -include $(TOPDIR)/src/lib/libint/MakeVars.features
 
 # include headers the object include directory
-CPPFLAGS += -I$(TOPDIR)/include -I$(TOPDIR)/include/libint2 -I$(SRCDIR)/$(TOPDIR)/src/lib/libint -DSRCDATADIR=\"$(SRCDIR)/$(TOPDIR)/lib/basis\"
+CPPFLAGS += -I$(TOPDIR)/include -I$(TOPDIR)/include/libint2 -I$(SRCDIR)/$(TOPDIR)/src/lib/libint -DLIBINT_SRCDATADIR=\"$(SRCDIR)/$(TOPDIR)/lib/basis\"
 
 OBJSUF = o
 DEPSUF = d

diff --git a/tests/unit/Makefile b/tests/unit/Makefile
@@ -10,7 +10,7 @@ CPPFLAGS += -I$(TOPDIR)/include
 # include headers from the library directory
 CPPFLAGS += -I$(SRCDIR)/$(TOPDIR)/src/lib/libint
 # include the data directory path as a definition
-CPPFLAGS += -DSRCDATADIR=\"$(SRCDIR)/$(TOPDIR)/lib/basis\"
+CPPFLAGS += -DLIBINT_SRCDATADIR=\"$(SRCDIR)/$(TOPDIR)/lib/basis\"
 # initialize statics explicitly in test.cc
 CPPFLAGS += -DLIBINT2_CONSTEXPR_STATICS=0