Fix test_write_inputs

Author: samblau

atomate/qchem/firetasks/tests/test_write_inputs.py

@@ -105,13 +105,14 @@ def test_write_input(self):
         rem = {
             "job_type": "opt",
             "basis": "def2-tzvppd",
-            "max_scf_cycles": 200,
+            "max_scf_cycles": 100,
             "method": "wB97xd",
             "geom_opt_max_cycles": 200,
             "gen_scfman": True,
             "scf_algorithm": "diis",
             "xc_grid": 3,
             "thresh": 14,
+            "s2thresh": 16,
             "sym_ignore": True,
             "symmetry": False,
             "resp_charges": True,
@@ -128,13 +129,14 @@ def test_write_custom_input(self):
         rem = {
             "job_type": "opt",
             "basis": "def2-tzvppd",
-            "max_scf_cycles": 200,
+            "max_scf_cycles": 100,
             "method": "wB97xd",
             "geom_opt_max_cycles": 200,
             "gen_scfman": True,
             "scf_algorithm": "diis",
             "xc_grid": 3,
             "thresh": 14,
+            "s2thresh": 16,
             "sym_ignore": True,
             "symmetry": False,
             "resp_charges": True,

atomate/qchem/test_files/co_qc.in

@@ -7,13 +7,14 @@ $end
 $rem
    job_type = opt
    basis = def2-tzvppd
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    method = wB97xd
    geom_opt_max_cycles = 200
    gen_scfman = True
    scf_algorithm = diis
    xc_grid = 3
    thresh = 14
+   s2thresh = 16
    symmetry = False
    sym_ignore = True
    resp_charges = True

atomate/qchem/test_files/to_opt.qin

@@ -18,9 +18,10 @@ $rem
    gen_scfman = True
    scf_algorithm = diis
    geom_opt_max_cycles = 200
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    xc_grid = 3
    thresh = 14
+   s2thresh = 16
    symmetry = False
    sym_ignore = True
    resp_charges = True

atomate/qchem/test_files/to_opt_pcm.qin

@@ -18,10 +18,11 @@ $rem
    gen_scfman = True
    scf_algorithm = diis
    geom_opt_max_cycles = 200
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    SOLVENT_METHOD  =  PCM
    xc_grid = 3
    thresh = 14
+   s2thresh = 16
    symmetry = False
    sym_ignore = True
    resp_charges = True

atomate/qchem/test_files/to_opt_smd.qin

@@ -18,10 +18,11 @@ $rem
    gen_scfman = True
    scf_algorithm = diis
    geom_opt_max_cycles = 200
-   max_scf_cycles = 200
+   max_scf_cycles = 100
    SOLVENT_METHOD  =  smd
    xc_grid = 3
    thresh = 14
+   s2thresh = 16
    ideriv = 1
    symmetry = False
    sym_ignore = True