fix compatibility with pyscf 2.0.1 by explicitly writing the unique_with_wrap_around function

.github/workflows/python-package.yml

@@ -0,0 +1,62 @@
+# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
+# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python
+
+name: Python package
+
+on:
+  push:
+    branches: [ "main" ]
+  pull_request:
+    branches: [ "main" ]
+
+jobs:
+  build:
+
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.9", "3.10", "3.11"]
+        pyscf-version:
+          - "git+https://github.com/cnyeh/pyscf.git@x2c1e_kpoints"
+          - "pyscf"
+
+    steps:
+    - uses: actions/checkout@v4
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v3
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Install dependencies
+      run: |
+        sudo apt update
+        sudo apt install libblas-dev liblapack-dev libeigen3-dev libgmp-dev libmpfr-dev libfftw3-dev libhdf5-dev
+        sudo apt install build-essential
+        python -m pip install --upgrade pip setuptools wheel
+        python -m pip install --upgrade pip
+        python -m pip install flake8 pytest numpy h5py
+        pip install --upgrade-strategy only-if-needed ${{ matrix.pyscf-version }}
+    - name: Install package
+      run: |
+        python -m pip install .
+    - name: Tweak library versions
+      run: |
+        if [ ${{ matrix.pyscf-version }} = "git+https://github.com/cnyeh/pyscf.git@x2c1e_kpoints" ]; then
+          pip install --upgrade "scipy<1.11.0";
+          pip install "scs==3.2.3";
+          pip install "cvxpy==1.4"
+        fi
+    - name: Install Green-MBTools and Test igen
+      run: |
+        pip install --upgrade-strategy only-if-needed green-mbtools
+        python -c "import scipy; print('Scipy version: ', scipy.__version__)"
+        cd ../
+        git clone https://github.com/green-phys/green-mbtools
+        cd green-mbtools/tests
+        pytest -v
+    # - name: Lint with flake8
+    #   run: |
+    #     # stop the build if there are Python syntax errors or undefined names
+    #     flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
+    #     # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
+    #     flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics

CMakeLists.txt

@@ -107,6 +107,9 @@ set(MIN_EXPCUTOFF ${libcint_MIN_EXPCUTOFF})
 set(KEEP_GOING ${libcint_KEEP_GOING})
 set(CMAKE_C_CREATE_SHARED_LIBRARY ${libcint_CMAKE_C_CREATE_SHARED_LIBRARY})
 
+check_library_exists(quadmath logq "" HAVE_LIBQUADMATH)
+check_include_file("quadmath.h" HAVE_QUADMATH_H)
+
 add_subdirectory(src)
 add_library(GREEN::IGEN ALIAS pbc0)
 add_dependencies(pbc0 cint)

pyproject.toml

@@ -9,9 +9,10 @@ cmake.verbose = true
 
 [project]
 name = "green-igen"
-version = "0.2.6"
+version = "0.2.7"
 authors = [
-  { name="Sergei Iskakov", email="siskakov@umich.edu" },
+  { name="Sergei Iskakov" },
+  { name="Gaurav Harsha", email="gharsha@umich.edu" },
 ]
 
 dependencies = ["numpy", "h5py", "scipy", "pyscf"]

python/green_igen/df.py

@@ -52,9 +52,7 @@
 from pyscf.pbc.df import df_ao2mo
 from pyscf.pbc.df.aft import get_nuc
 from pyscf.pbc.df.df_jk import zdotCN
-from pyscf.pbc.lib.kpts_helper import (is_zero, gamma_point, member, unique, unique_with_wrap_around,
-                                       KPT_DIFF_TOL)
-from pyscf.pbc.df.aft import _sub_df_jk_
+from pyscf.pbc.lib.kpts_helper import (is_zero, gamma_point, member, unique, KPT_DIFF_TOL)
 from pyscf import __config__
 
 LINEAR_DEP_THR = getattr(__config__, 'pbc_df_df_DF_lindep', 1e-9)
@@ -66,6 +64,19 @@
 # cutoff penalty due to lattice summation
 LATTICE_SUM_PENALTY = 1e-1
 
+
+def unique_with_wrap_around(cell, kpts):
+    '''Search unique kpts in first Brillouin zone.'''
+    scaled_kpts = cell.get_scaled_kpts(kpts).round(5)
+    scaled_kpts = numpy.modf(scaled_kpts)[0]
+    scaled_kpts[scaled_kpts >= .5] -= 1
+    scaled_kpts[scaled_kpts < -.5] += 1
+
+    uniq_index, uniq_inverse = unique(scaled_kpts)[1:3]
+    uniq_kpts = kpts[uniq_index]
+    return uniq_kpts, uniq_index, uniq_inverse
+
+
 def make_auxmol(mol, auxbasis):
     '''Generate a fake Mole object which uses the density fitting auxbasis as
     the basis sets.  If auxbasis is not specified, the optimized auxiliary fitting

python/green_igen/linalg_helper.py

@@ -1478,7 +1478,7 @@ def cho_solve(a, b, strict_sym_pos=True):
             on matrix a
     '''
     try:
-        return scipy.linalg.solve(a, b, sym_pos=True)
+        return scipy.linalg.solve(a, b, assume_a='pos')
     except numpy.linalg.LinAlgError:
         if strict_sym_pos:
             raise

src/CMakeLists.txt

@@ -36,4 +36,8 @@ set_target_properties(pbc0 PROPERTIES
   COMPILE_FLAGS ${OpenMP_C_FLAGS}
   LINK_FLAGS ${OpenMP_C_FLAGS})
 
-target_link_libraries(pbc0 ${BLAS_LIBRARIES})
+target_link_libraries(pbc0 PUBLIC ${BLAS_LIBRARIES} m)
+if (HAVE_LIBQUADMATH AND HAVE_QUADMATH_H)
+    target_link_libraries(pbc0 PUBLIC quadmath)
+    target_compile_definitions(pbc0 PUBLIC USE_LIBQUADMATH)
+endif()