corrected spin multiplicity

rdguha1995 · rdguha1995 · commit 59daef62bd35 · 2022-09-19T15:16:17.000-07:00
diff --git a/atomate/qchem/fireworks/core.py b/atomate/qchem/fireworks/core.py
@@ -163,8 +163,8 @@ def __init__(
             [H_site_1_H3O, H_site_2_H3O, H_site_3_H3O, O_site_H3O]
         )
 
-        H2O_molecule.set_charge_and_spin(0, 2)
-        H3O_ion.set_charge_and_spin(1, 2)
+        H2O_molecule.set_charge_and_spin(0, 1)
+        H3O_ion.set_charge_and_spin(1, 1)
 
         input_file_1 = "water.qin"
         output_file_1 = "water.qout"
diff --git a/atomate/qchem/fireworks/tests/test_core.py b/atomate/qchem/fireworks/tests/test_core.py
@@ -151,8 +151,8 @@ def test_ProtonEnergyFW(self):
             [H_site_1_H3O, H_site_2_H3O, H_site_3_H3O, O_site_H3O]
         )
 
-        H2O_molecule.set_charge_and_spin(0, 2)
-        H3O_ion.set_charge_and_spin(1, 2)
+        H2O_molecule.set_charge_and_spin(0, 1)
+        H3O_ion.set_charge_and_spin(1, 1)
 
         firework = ProtonEnergyFW(qchem_input_params={"smd_solvent": "water"})
         self.assertEqual(

Original file line number	Diff line number	Diff line change
`@@ -163,8 +163,8 @@ def __init__(`
`163`	`163`	`[H_site_1_H3O, H_site_2_H3O, H_site_3_H3O, O_site_H3O]`
`164`	`164`	`)`
`165`	`165`
`166`		`- H2O_molecule.set_charge_and_spin(0, 2)`
`167`		`- H3O_ion.set_charge_and_spin(1, 2)`
	`166`	`+ H2O_molecule.set_charge_and_spin(0, 1)`
	`167`	`+ H3O_ion.set_charge_and_spin(1, 1)`
`168`	`168`
`169`	`169`	`input_file_1 = "water.qin"`
`170`	`170`	`output_file_1 = "water.qout"`
Original file line number	Diff line number	Diff line change
`@@ -151,8 +151,8 @@ def test_ProtonEnergyFW(self):`
`151`	`151`	`[H_site_1_H3O, H_site_2_H3O, H_site_3_H3O, O_site_H3O]`
`152`	`152`	`)`
`153`	`153`
`154`		`- H2O_molecule.set_charge_and_spin(0, 2)`
`155`		`- H3O_ion.set_charge_and_spin(1, 2)`
	`154`	`+ H2O_molecule.set_charge_and_spin(0, 1)`
	`155`	`+ H3O_ion.set_charge_and_spin(1, 1)`
`156`	`156`
`157`	`157`	`firework = ProtonEnergyFW(qchem_input_params={"smd_solvent": "water"})`
`158`	`158`	`self.assertEqual(`