bugfix:v0.6.16 (pyscf#84)

* cmake workflow for dftd3 and dftd4

* updated cmake

* new workflow for dftd3 and dftd4

* remove package_data

* resolve dependencies in dftd3 and dftd4

* add dftd3 and dftd4 to __init__.py

* updated the script for building wheels

* memory leak in dftd3 and dft4

gpu4pyscf/__init__.py

@@ -1,5 +1,5 @@
 from . import lib, grad, hessian, solvent, scf, dft
-__version__ = '0.6.15'
+__version__ = '0.6.16'
 
 # monkey patch libxc reference due to a bug in nvcc
 from pyscf.dft import libxc

gpu4pyscf/lib/dftd3.py

@@ -30,9 +30,14 @@
     "d3op":   libdftd3.dftd3_load_optimizedpower_damping #OptimizedPowerDampingParam,
 }
 
-
-libdftd3.dftd3_new_error.restype     = ctypes.c_void_p
-libdftd3.dftd3_new_structure.restype = ctypes.c_void_p
+libdftd3.dftd3_new_error.restype                   = ctypes.c_void_p
+libdftd3.dftd3_new_structure.restype               = ctypes.c_void_p
+libdftd3.dftd3_load_optimizedpower_damping.restype = ctypes.c_void_p
+libdftd3.dftd3_load_mzero_damping.restype          = ctypes.c_void_p
+libdftd3.dftd3_load_mrational_damping.restype      = ctypes.c_void_p
+libdftd3.dftd3_load_zero_damping.restype           = ctypes.c_void_p
+libdftd3.dftd3_load_rational_damping.restype       = ctypes.c_void_p
+libdftd3.dftd3_new_d3_model.restype                = ctypes.c_void_p
 
 class DFTD3Dispersion(lib.StreamObject):
     def __init__(self, mol, xc, version='d3bj', atm=False):
@@ -63,8 +68,9 @@ def __init__(self, mol, xc, version='d3bj', atm=False):
 
     def __del__(self):
         err = libdftd3.dftd3_new_error()
+        param = ctypes.cast(self._param, ctypes.c_void_p)
+        libdftd3.dftd3_delete_param(ctypes.byref(param))
         libdftd3.dftd3_delete_structure(err, self._mol)
-        libdftd3.dftd3_delete_param(err, self._param)
         libdftd3.dftd3_delete_model(err, self._disp)
         libdftd3.dftd3_delete_error(err)
 

gpu4pyscf/lib/dftd4.py

@@ -20,8 +20,10 @@
 
 libdftd4 = np.ctypeslib.load_library('libdftd4',  os.path.abspath(os.path.join(__file__, '..', 'deps', 'lib')))
 
-libdftd4.dftd4_new_error.restype     = ctypes.c_void_p
-libdftd4.dftd4_new_structure.restype = ctypes.c_void_p
+libdftd4.dftd4_new_error.restype             = ctypes.c_void_p
+libdftd4.dftd4_new_structure.restype         = ctypes.c_void_p
+libdftd4.dftd4_new_d4_model.restype          = ctypes.c_void_p
+libdftd4.dftd4_load_rational_damping.restype = ctypes.c_void_p
 
 class DFTD4Dispersion(lib.StreamObject):
     def __init__(self, mol, xc, atm=False):
@@ -54,8 +56,9 @@ def __init__(self, mol, xc, atm=False):
 
     def __del__(self):
         err = libdftd4.dftd4_new_error()
+        param = ctypes.cast(self._param, ctypes.c_void_p)
+        libdftd4.dftd4_delete_param(ctypes.byref(param))
         libdftd4.dftd4_delete_structure(err, self._mol)
-        libdftd4.dftd4_delete_param(err, self._param)
         libdftd4.dftd4_delete_model(err, self._disp)
         libdftd4.dftd4_delete_error(err)
 

gpu4pyscf/lib/tests/test_dftd4.py

@@ -94,6 +94,7 @@ def test_gradient_r2scan_d4(self):
         dftd4_model = dftd4.DFTD4Dispersion(mol, "r2SCAN", atm=False)
         res = dftd4_model.get_dispersion(grad=True)
         assert np.linalg.norm(ref - res['gradient']) < 1e-10
+
 if __name__ == "__main__":
     print("Full tests for DFTD4 module")
     unittest.main()

gpu4pyscf/qmmm/test/test_chelpg.py

@@ -49,7 +49,7 @@ def run_dft_chelpg(xc, deltaR):
     e_dft = mf.kernel()
     q = chelpg.eval_chelpg_layer_gpu(mf, deltaR=deltaR)
     return e_dft, q
-    
+
 
 class KnownValues(unittest.TestCase):
     '''
@@ -63,7 +63,7 @@ class KnownValues(unittest.TestCase):
     CHELPG        TRUE
     SCF_CONVERGENCE 10
     $end
-    
+
         Ground-State ChElPG Net Atomic Charges
 
      Atom                 Charge (a.u.)
@@ -78,7 +78,7 @@ def test_rks_b3lyp(self):
         e_tot, q = run_dft_chelpg('B3LYP', 0.1)
         assert np.allclose(e_tot, -76.4666495181)
         assert np.allclose(q, np.array([-0.712558, 0.356292, 0.356266]))
-        
+
 
 if __name__ == "__main__":
     print("Full Tests for SCF")