use grid_aligned in gpu4pyscf.__config__

bytedance · Dec 27, 2023 · 0022e56 · 0022e56
1 parent b58f047
commit 0022e56
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Showing 2 changed files with 2 additions and 3 deletions.
diff --git a/examples/dft_driver.py b/examples/dft_driver.py
@@ -55,7 +55,6 @@
 e_tot = mf_df.kernel()
 scf_time = time.time() - start_time
 print(f'compute time for energy: {scf_time:.3f} s')
-exit()
 
 start_time = time.time()
 g = mf_df.nuc_grad_method()

diff --git a/gpu4pyscf/dft/gen_grid.py b/gpu4pyscf/dft/gen_grid.py
@@ -37,14 +37,14 @@
 from cupyx.scipy.spatial.distance import cdist
 from gpu4pyscf.dft import radi
 from gpu4pyscf.lib.cupy_helper import load_library
-
+from gpu4pyscf import __config__ as __gpu4pyscf_config__
 libdft = lib.load_library('libdft')
 libgdft = load_library('libgdft')
 
 from pyscf.dft.gen_grid import GROUP_BOUNDARY_PENALTY, NELEC_ERROR_TOL, LEBEDEV_ORDER, LEBEDEV_NGRID
 
 GROUP_BOX_SIZE = 3.0
-ALIGNMENT_UNIT = 128
+ALIGNMENT_UNIT = getattr(__gpu4pyscf_config__, 'grid_aligned', 128)
 # SG0
 # S. Chien and P. Gill,  J. Comput. Chem. 27 (2006) 730-739.