try 39

Author: loriab

.github/workflows/cmake.yml

@@ -7,8 +7,8 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        build_type : [ Release ]
-        os : [ ubuntu-20.04 ]
+        build_type : [ Release, Debug ]
+        os : [ macos-latest, ubuntu-20.04 ]
         include:
           - os: ubuntu-20.04
             cxx: g++-10
@@ -97,6 +97,8 @@ jobs:
       run: |
         CPPFLAGS="-I$EIGEN3_INCLUDE_DIR" CXXFLAGS="-std=c++11 -Wno-enum-compare" ${{github.workspace}}/configure --with-max-am=2,2 --with-eri-max-am=2,2 --with-eri3-max-am=3,2 --enable-eri=1 --enable-eri3=1 --enable-1body=1 --disable-1body-property-derivs --with-multipole-max-order=2
         make -j3
+        make check
+        cd src/bin/test_eri && ./stdtests.pl && cd ../../..
         make export
         echo "ARTIFACT=`ls -1 libint*tgz`" >> $GITHUB_ENV
 
@@ -110,7 +112,7 @@ jobs:
         retention-days: 1
 
     - name: Build+test+install Libint library
-      if: false
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
       working-directory: ${{github.workspace}}/build/library
       run: |
@@ -122,7 +124,7 @@ jobs:
         cmake --build build --target install
 
     - name: Test installed Libint library
-      if: false
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
       working-directory: ${{github.workspace}}/build/library_test
       run: |
@@ -139,7 +141,7 @@ jobs:
         ./hf++ $LIBINT_EXPORTED_DIR/tests/hartree-fock/h2o_rotated.xyz | python $LIBINT_EXPORTED_DIR/tests/hartree-fock/hartree-fock++-validate.py $LIBINT_EXPORTED_DIR/MakeVars.features
 
     - name: Build Python bindings
-      if: false
+      if: ${{ steps.skip_check.outputs.should_skip != 'true' }}
       shell: bash
       working-directory: ${{github.workspace}}/build/library
       run: |

CHANGES

@@ -4,6 +4,18 @@
 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: 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
+    `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
+    `find_package(Python)`. Specify with `Python_EXECUTABLE` (note change in case) or
+    https://cmake.org/cmake/help/latest/module/FindPython.html for details .
+  - PR #268: Python bindings can now use Pybind11 >=2.6 and can use detected installation.
   - PR #249: Python bindings (HT @asadchev)
   - PR #246: BasisSet is no longer derived from vector<Shell>
   - PR #232: introduced new primitive screening methods

lib/basis/6-311g_d_p_.g94 renamed to lib/basis/6-311gss.g94

@@ -21,7 +21,7 @@ namespace unit {
 class DefaultFixture {
 public:
   DefaultFixture() : atoms{ {8, 0.,0.,0.}, {8, 0.,0.,2.}, {1, 0.,-1.,-1.}, {1, 0.,1.,3.}},
-    obs("6-31g_d_", atoms),
+    obs("6-31gs", atoms),
     dfbs("aug-cc-pvdz", atoms) {}
 protected:
   std::vector<Atom> atoms;

lib/basis/6-31G_d_.g94 renamed to lib/basis/6-31Gs.g94

@@ -13,10 +13,10 @@ TEST_CASE("Basis", "[basis]") {
     REQUIRE(bs.nbf() > 0);
   };
   for(auto&& bs_name : {"3-21g",
-                         "6-311g_d_p_",
+                         "6-311gss",
                          "6-31g",
-                         "6-31g_d_",
-                         "6-31g_d_p_",
+                         "6-31gs",
+                         "6-31gss",
                          "ano-rcc",
                          "aug-cc-pv5z-cabs",
                          "aug-cc-pvdz-cabs",