remove large molecule in unit test

bytedance · Nov 17, 2023 · 6791770 · 6791770
1 parent 45fab63
commit 6791770
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Showing 3 changed files with 2 additions and 3 deletions.
diff --git a/.gitignore b/.gitignore
@@ -15,6 +15,8 @@ output/
 *.swo
 *.swp
 *~
+*.log
+*.h5
 **/qchem_input.in
 #*
 dockerfiles/manylinux/wheelhouse

diff --git a/gpu4pyscf/dft/rks.py b/gpu4pyscf/dft/rks.py
@@ -125,8 +125,6 @@ def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
     if mol is None: mol = ks.mol
     if dm is None: dm = ks.make_rdm1()
     t0 = logger.init_timer(ks)
-    if ks.grids.coords is None:
-        ks.grids.ao_values = None
     initialize_grids(ks, mol, dm)
 
     if hasattr(ks, 'screen_tol') and ks.screen_tol is not None:

diff --git a/gpu4pyscf/solvent/tests/test_pcm_hessian.py b/gpu4pyscf/solvent/tests/test_pcm_hessian.py
@@ -28,7 +28,6 @@ def setUpModule():
 H      -0.7570000000    -0.0000000000    -0.4696000000
 H       0.7570000000     0.0000000000    -0.4696000000
     '''
-    mol.atom = '/mlx_devbox/users/xiaojie.wu/playground/gpu4pyscf/benchmarks/molecules/organic/020_Vitamin_C.xyz'
     mol.basis = 'def2-tzvpp'
     mol.output = '/dev/null'
     mol.build(verbose=0)
-Original file line number
+Diff line change
@@ Expand Up / @@ -15,6 +15,8 @@ output/ @@
     *.swo
     *.swp
     *~
+    *.log
+    *.h5
     **/qchem_input.in
     #*
     dockerfiles/manylinux/wheelhouse
@@ Expand Down @@