handle star basis sets with symlinks, char renaming, and install limits

evaleev · Sep 18, 2023 · 607fdb4 · 607fdb4
1 parent bd318ca
commit 607fdb4
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Showing 13 changed files with 3,420 additions and 3,402 deletions.
diff --git a/CHANGES b/CHANGES
@@ -4,12 +4,14 @@
 Following is a brief summary of changes made in each release of Libint.
 
 - 2022-xx-yy: 2.8.0-beta.1
-  - UNMERGED PR #270: For Windows, basis sets with a star have been renamed to "s", so 6-31g**.g94 -> 6-31gss.g94.
+  - UNMERGED PR #270: For Windows, basis sets with a star have been renamed to "s" on the filesystem,
+    so 6-31g**.g94 -> 6-31gss.g94. Access in code remains unchanged through "6-31g**", etc.
   - UNMERGED PR #270: Adapt build system and header imports so that library and Python bindings can build on
     Windows (at least with clang-cl compiler atop MSVC). Note that a Linux- or Mac-generated export
-    builds on Windows; one cannot generate an export on Windows.
-  - UNMERGED PR #269: minimum CMake bumped to 3.16
-  - UNMERGED PR #269: Solid harmonics ordering is runtime switchable in the library. Issue
+    builds on Windows; one cannot generate an export on Windows. Note also that only a static library
+    build, not a shared one, works on Windows (see #237).
+  - PR #269: minimum CMake bumped to 3.16
+  - PR #269: Solid harmonics ordering is runtime switchable in the library. Issue
     `libint2::set_solid_harmonics_ordering(libint2::SHGShellOrdering_Gaussian)` or `_Standard` after
     initialization. Similarly, prefer new `INT_SOLIDHARMINDEX(sho, l, m)` to usual `(l, m)` version.
   - PR #268: Python detection (relevant to Python bindings, Fortran, and some tests) now uses modern

diff --git a/export/cmake/CMakeLists.txt.export b/export/cmake/CMakeLists.txt.export
@@ -282,10 +282,19 @@ else()
 endif()
 
 # install basis set library
-install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis
+if(MSVC)
+    install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis
+        COMPONENT libint2
+        DESTINATION "${LIBINT2_INSTALL_DATADIR}"
+        REGEX "6*\\*\\*.g94" EXCLUDE
+        REGEX "6*\\*.g94" EXCLUDE
+        )
+else()
+    install(DIRECTORY ${PROJECT_SOURCE_DIR}/lib/basis
         COMPONENT libint2
         DESTINATION "${LIBINT2_INSTALL_DATADIR}"
         )
+endif()
 
 # LibintCXX library ====================================================================================================
 

diff --git a/include/libint2/basis.h.in b/include/libint2/basis.h.in
@@ -345,6 +345,9 @@ namespace libint2 {
             char cc = ::tolower(c);
             switch (cc) {
               case '/': cc = 'I'; break;
+#ifdef _MSC_VER
+              case '*': cc = 's'; break;
+#endif
             }
             return cc;
           }