remove unused self.atoms

bytedance · Apr 25, 2024 · 2ce49d2 · 2ce49d2
1 parent 42f0805
commit 2ce49d2
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/netobs/adaptors/deepsolid_vmc.py b/netobs/adaptors/deepsolid_vmc.py
@@ -82,7 +82,7 @@ def restore(
         hartree_fock.init_scf()
         klist = hartree_fock.klist
 
-        self.atoms = atoms = simulation_cell.original_cell.atom_coords()
+        atoms = simulation_cell.original_cell.atom_coords()
         charges = simulation_cell.original_cell.atom_charges()
         latvec = jnp.asarray(simulation_cell.original_cell.lattice_vectors())
         self.orig_dist = MinimalImageDistance(latvec)

diff --git a/netobs/adaptors/ferminet_vmc.py b/netobs/adaptors/ferminet_vmc.py
@@ -104,9 +104,7 @@ def restore(
                 )
             )
 
-        self.atoms = atoms = jnp.stack(
-            [jnp.array(atom.coords) for atom in cfg.system.molecule]
-        )
+        atoms = jnp.stack([jnp.array(atom.coords) for atom in cfg.system.molecule])
         charges = jnp.array([atom.charge for atom in cfg.system.molecule])
 
         self.kinetic_energy = make_kinetic_energy(

diff --git a/netobs/adaptors/simple_hydrogen.py b/netobs/adaptors/simple_hydrogen.py
@@ -58,9 +58,11 @@ def restore(
             axis=-1,
         )
 
-        self.atoms = jnp.array([[0.0, 0.0, 0.0]])
         system = MolecularSystem(
-            atoms=self.atoms, charges=jnp.array([1]), spins=(1, 0), ndim=3
+            atoms=jnp.array([[0.0, 0.0, 0.0]]),
+            charges=jnp.array([1]),
+            spins=(1, 0),
+            ndim=3,
         )
         aux_data = HydrogenAuxData(mcmc_width=jnp.array([0.6]))
         return (jnp.array([0]), data, system, aux_data)