Merge pull request #533 from avcopan/dev

Faster quick test, with separate signature check

.github/workflows/test.yaml

@@ -38,4 +38,4 @@ jobs:
       # Test
       - name: Test
         run: |
-          pixi run pytest -n auto -v tests/
+          pixi run pytest -n auto -v tests/ -k "not signature"

examples/quick/inp/models.dat

@@ -30,24 +30,24 @@ end kin
 
 spc global
     ene = (
-        lvl1 = mp2
+        lvl1 = dft
     )
     rot = (
         mod = rigid
     )
     vib = (
         mod = harm
-        geolvl = dft
+        geolvl = pm3
         scale = on
     )
     tors = (
         mod = rigid
-        enelvl = dft
-        geolvl = dft
+        enelvl = pm3
+        geolvl = pm3
     )
     symm = (
         mod = HCO_model
-        geolvl = dft
+        geolvl = pm3
     )
     ts = (
         tunnel = eckart

examples/quick/inp/run.dat

@@ -13,10 +13,10 @@ spc
 end spc
 
 els
-    spc init_geom     runlvl=dft    inplvl=dft
-    ts  find_ts       runlvl=dft    inplvl=dft
-    all conf_energy   runlvl=mp2    inplvl=dft
-    all conf_hess     runlvl=dft    inplvl=dft
+    spc init_geom     runlvl=pm3    inplvl=pm3
+    ts  find_ts       runlvl=pm3    inplvl=pm3
+    all conf_energy   runlvl=dft    inplvl=pm3
+    all conf_hess     runlvl=pm3    inplvl=pm3
 end els
 
 thermo

examples/quick/inp/theory.dat

@@ -1,17 +1,16 @@
-level dft
-    method = bp86
-    basis = def2-sv(p)
+level pm3
+    method = pm3
     orb_res = RU
     program = gaussian16
-    mem = 16.0
-    nprocs = 1
+    mem = 20.0
+    nprocs = 2
 end level
 
-level mp2
-    method = mp2
-    basis = cc-pvdz
-    orb_res = RR
+level dft
+    method = bp86
+    basis = def2-sv(p)
+    orb_res = RU
     program = gaussian16
-    mem = 16.0
-    nprocs = 1
+    mem = 20.0
+    nprocs = 2
 end level