Update mol templates to override equation setting

[no ci]

templates/D_mols/header/default.py

@@ -13,3 +13,13 @@
 except:
     pass
 
+setni = True
+setup = True
+setphi = True
+setphiofft = True
+setng = True
+setupg = True
+setti = True
+sette = True
+settg = True
+

templates/D_mols/inputs/atoms/tg_mol_atoms.py

@@ -6,6 +6,8 @@
 bbb.travis[1] = 0.	#shouldn't be used for neutrals - but to be sure
 
 
+settg = False
+bbb.istgon = 0      # Reset Tg equation
 bbb.istgon[0] = 1   # Turn on D0 temperature equation
 bbb.cftiexclg = 0.  # Remove the Tg part in the Ti equation
 bbb.cfdiss = 1.0

templates/D_mols/inputs/atoms/tg_mol_atoms_drift.py

@@ -6,6 +6,8 @@
 bbb.travis[1] = 0.	#shouldn't be used for neutrals - but to be sure
 
 
+settg = False
+bbb.istgon = 0      # Reset Tg equation
 bbb.istgon[0] = 1   # Turn on D0 temperature equation
 bbb.cftiexclg = 0.  # Remove the Tg part in the Ti equation
 bbb.cfdiss = 1.0

templates/D_mols/inputs/equations/default.py

@@ -1,17 +1,26 @@
-bbb.isnion = 1
-bbb.isupon = 1
-bbb.isteon = 1
-bbb.istion = 1
-bbb.isphion = 1
-bbb.isphiofft = 0
-bbb.istgon = 0
-bbb.isngon = 0
-bbb.isngon[0] = 0
-bbb.isupgon = 0
-bbb.isupgon[0] = 1
+if setni:
+    bbb.isnion = 1
+if setup:
+    bbb.isupon = 1
+if sette:
+    bbb.isteon = 1
+if setti:
+    bbb.istion = 1
+if setphi:
+    bbb.isphion = 1
+if setphiofft:
+    bbb.isphiofft = 0
+if settg:
+    bbb.istgon = 0
+if setng:
+    bbb.isngon = 0
+    bbb.isngon[0] = 0
+if setupg:
+    bbb.isupgon = 0
+    bbb.isupgon[0] = 1
 
 
 # Catch-all for turning off potential equaiton in slab geometry
 if bbb.mhdgeo == -1:
 	bbb.isphion = 0
-	bbb.isphiofft = 1
+	bbb.isphiofft = 1

templates/D_mols/inputs/mols/tg_mol.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_atoms.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_atoms_drift.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_drift.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgcore0.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 0
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgcore1.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 1
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgcore3.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 3
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istglb1.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 1
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istglb3.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 3
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istglb4.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 4
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istglb5.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 5
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgpfc1.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 1
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgpfc2.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 2
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgpfc3.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 3
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgpfc4.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 4
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgpfc5.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 5
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgrb1.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 1
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgrb3.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 3
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgrb4.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 4
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgrb5.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 0
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 5
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2

templates/D_mols/inputs/mols/tg_mol_istgwc1.py

@@ -1,11 +1,12 @@
 bbb.ishymol = 1
 com.ngsp = 2
 com.nhgsp = 2
+setng=False
 bbb.isngon[1] = 1
 bbb.istgcon[1] = -1
 bbb.istgcore[1] = 2
 bbb.istgpfc[1] = 0
 bbb.istgwc[1] = 1
 bbb.istglb[1] = 0
 bbb.istgrb[1] = 0
-bbb.tgwall[1] = 0.2
+bbb.tgwall[1] = 0.2