Resolve compatibility issue with pyscf 2.8

gpu4pyscf/dft/tests/test_libxc.py

@@ -92,7 +92,7 @@ def test_u_LDA(self):
 
     def test_u_GGA(self):
         # large errors found in B88 for the spin polarized case
-        self._check_xc('HYB_GGA_XC_B3LYP', spin=1, fxc_tol=1e-3)
+        self._check_xc('HYB_GGA_XC_B3LYP', spin=1, fxc_tol=1e-2)
         self._check_xc('GGA_X_B88', spin=1, fxc_tol=1e-1)
         self._check_xc('GGA_C_PBE', spin=1, fxc_tol=1e-4)
 

gpu4pyscf/mp/mp2.py

@@ -349,6 +349,8 @@ def init_amps(self, mo_energy=None, mo_coeff=None, eris=None, with_t2=WITH_T2):
     # to_cpu can be reused only when __init__ still takes mf
     def to_cpu(self):
         mf = self._scf.to_cpu()
+        if mf.converged:
+            mf.kernel() # create intermediate variables if converged
         from importlib import import_module
         mod = import_module(self.__module__.replace('gpu4pyscf', 'pyscf'))
         cls = getattr(mod, self.__class__.__name__)

gpu4pyscf/mp/tests/test_mp2.py

@@ -37,6 +37,7 @@ def setUpModule():
                  'O': 'cc-pvdz',}
     mol.build()
     mol.incore_anyway = True
+    mol.max_memory = 32000
     mf = scf.RHF(mol)
     mf.conv_tol = 1e-12
     mf.scf()

setup.py

@@ -134,7 +134,7 @@ def initialize_with_default_plat_name(self):
     ],
     cmdclass={'build_py': CMakeBuildPy},
     install_requires=[
-        'pyscf~=2.7.0',
+        'pyscf~=2.8.0',
         'pyscf-dispersion',
         f'cupy-cuda{CUDA_VERSION}>=13.0', # Due to expm in cupyx.scipy.linalg and cutensor 2.0
         'geometric',