From 787b4eacb251cb88da173be6ed2ac1b195a34e3e Mon Sep 17 00:00:00 2001 From: Andreas Holm <60451789+holm10@users.noreply.github.com> Date: Mon, 11 Nov 2024 09:02:06 -0800 Subject: [PATCH] Update mol templates to override equation setting [no ci] --- templates/D_mols/header/default.py | 10 ++++++ templates/D_mols/inputs/atoms/tg_mol_atoms.py | 2 ++ .../D_mols/inputs/atoms/tg_mol_atoms_drift.py | 2 ++ templates/D_mols/inputs/equations/default.py | 33 ++++++++++++------- templates/D_mols/inputs/mols/tg_mol.py | 3 +- templates/D_mols/inputs/mols/tg_mol_atoms.py | 3 +- .../D_mols/inputs/mols/tg_mol_atoms_drift.py | 3 +- templates/D_mols/inputs/mols/tg_mol_drift.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgcore0.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgcore1.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgcore3.py | 3 +- .../D_mols/inputs/mols/tg_mol_istglb1.py | 3 +- .../D_mols/inputs/mols/tg_mol_istglb3.py | 3 +- .../D_mols/inputs/mols/tg_mol_istglb4.py | 3 +- .../D_mols/inputs/mols/tg_mol_istglb5.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgpfc1.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgpfc2.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgpfc3.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgpfc4.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgpfc5.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgrb1.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgrb3.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgrb4.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgrb5.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgwc1.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgwc2.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgwc3.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgwc4.py | 3 +- .../D_mols/inputs/mols/tg_mol_istgwc5.py | 3 +- .../D_mols/inputs/mols/tg_mol_tgwall1.py | 3 +- 30 files changed, 87 insertions(+), 38 deletions(-) diff --git a/templates/D_mols/header/default.py b/templates/D_mols/header/default.py index 31dee06f..d63df4c6 100644 --- a/templates/D_mols/header/default.py +++ b/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 + diff --git a/templates/D_mols/inputs/atoms/tg_mol_atoms.py b/templates/D_mols/inputs/atoms/tg_mol_atoms.py index aea7a0a0..3551291a 100644 --- a/templates/D_mols/inputs/atoms/tg_mol_atoms.py +++ b/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 diff --git a/templates/D_mols/inputs/atoms/tg_mol_atoms_drift.py b/templates/D_mols/inputs/atoms/tg_mol_atoms_drift.py index aea7a0a0..3551291a 100644 --- a/templates/D_mols/inputs/atoms/tg_mol_atoms_drift.py +++ b/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 diff --git a/templates/D_mols/inputs/equations/default.py b/templates/D_mols/inputs/equations/default.py index 60c37c8e..0d76da45 100644 --- a/templates/D_mols/inputs/equations/default.py +++ b/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 \ No newline at end of file + bbb.isphiofft = 1 diff --git a/templates/D_mols/inputs/mols/tg_mol.py b/templates/D_mols/inputs/mols/tg_mol.py index f85acbfb..7a918571 100644 --- a/templates/D_mols/inputs/mols/tg_mol.py +++ b/templates/D_mols/inputs/mols/tg_mol.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_atoms.py b/templates/D_mols/inputs/mols/tg_mol_atoms.py index f85acbfb..7a918571 100644 --- a/templates/D_mols/inputs/mols/tg_mol_atoms.py +++ b/templates/D_mols/inputs/mols/tg_mol_atoms.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_atoms_drift.py b/templates/D_mols/inputs/mols/tg_mol_atoms_drift.py index f85acbfb..7a918571 100644 --- a/templates/D_mols/inputs/mols/tg_mol_atoms_drift.py +++ b/templates/D_mols/inputs/mols/tg_mol_atoms_drift.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_drift.py b/templates/D_mols/inputs/mols/tg_mol_drift.py index f85acbfb..7a918571 100644 --- a/templates/D_mols/inputs/mols/tg_mol_drift.py +++ b/templates/D_mols/inputs/mols/tg_mol_drift.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgcore0.py b/templates/D_mols/inputs/mols/tg_mol_istgcore0.py index e686711a..624fea7b 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgcore0.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgcore0.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 0 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgcore1.py b/templates/D_mols/inputs/mols/tg_mol_istgcore1.py index d3165262..81e9bde7 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgcore1.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgcore1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 1 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgcore3.py b/templates/D_mols/inputs/mols/tg_mol_istgcore3.py index ec52dd99..78eeb967 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgcore3.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgcore3.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 3 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istglb1.py b/templates/D_mols/inputs/mols/tg_mol_istglb1.py index 76db83a7..1d6c9cef 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istglb1.py +++ b/templates/D_mols/inputs/mols/tg_mol_istglb1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 1 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istglb3.py b/templates/D_mols/inputs/mols/tg_mol_istglb3.py index c6f07936..dfa5f743 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istglb3.py +++ b/templates/D_mols/inputs/mols/tg_mol_istglb3.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 3 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istglb4.py b/templates/D_mols/inputs/mols/tg_mol_istglb4.py index b12dc3a0..ddcae99f 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istglb4.py +++ b/templates/D_mols/inputs/mols/tg_mol_istglb4.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 4 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istglb5.py b/templates/D_mols/inputs/mols/tg_mol_istglb5.py index 921d5d4f..a9ab2b99 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istglb5.py +++ b/templates/D_mols/inputs/mols/tg_mol_istglb5.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 5 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgpfc1.py b/templates/D_mols/inputs/mols/tg_mol_istgpfc1.py index 3bff8609..6f97d2ac 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgpfc1.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgpfc1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgpfc2.py b/templates/D_mols/inputs/mols/tg_mol_istgpfc2.py index 7feb5975..7a26b2c1 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgpfc2.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgpfc2.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgpfc3.py b/templates/D_mols/inputs/mols/tg_mol_istgpfc3.py index 8727de25..25692ee8 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgpfc3.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgpfc3.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgpfc4.py b/templates/D_mols/inputs/mols/tg_mol_istgpfc4.py index 0e700774..455d2ccd 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgpfc4.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgpfc4.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgpfc5.py b/templates/D_mols/inputs/mols/tg_mol_istgpfc5.py index 45f9ad7d..1e6c7fab 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgpfc5.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgpfc5.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgrb1.py b/templates/D_mols/inputs/mols/tg_mol_istgrb1.py index 23e68ba1..831b4a3b 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgrb1.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgrb1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 1 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgrb3.py b/templates/D_mols/inputs/mols/tg_mol_istgrb3.py index 1292ebce..3b8d31c9 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgrb3.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgrb3.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 3 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgrb4.py b/templates/D_mols/inputs/mols/tg_mol_istgrb4.py index 239bbbd0..8f4c8358 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgrb4.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgrb4.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 4 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgrb5.py b/templates/D_mols/inputs/mols/tg_mol_istgrb5.py index f4fbead0..83efb4a3 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgrb5.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgrb5.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 5 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgwc1.py b/templates/D_mols/inputs/mols/tg_mol_istgwc1.py index 8a07feea..65134d9d 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgwc1.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgwc1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 1 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgwc2.py b/templates/D_mols/inputs/mols/tg_mol_istgwc2.py index c7f37d12..2028901b 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgwc2.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgwc2.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 2 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgwc3.py b/templates/D_mols/inputs/mols/tg_mol_istgwc3.py index 82fdcfb9..6bb12088 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgwc3.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgwc3.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 3 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgwc4.py b/templates/D_mols/inputs/mols/tg_mol_istgwc4.py index 51311806..d8854a7f 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgwc4.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgwc4.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 4 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_istgwc5.py b/templates/D_mols/inputs/mols/tg_mol_istgwc5.py index 880efb33..86f1eb04 100644 --- a/templates/D_mols/inputs/mols/tg_mol_istgwc5.py +++ b/templates/D_mols/inputs/mols/tg_mol_istgwc5.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 5 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 0.2 \ No newline at end of file +bbb.tgwall[1] = 0.2 diff --git a/templates/D_mols/inputs/mols/tg_mol_tgwall1.py b/templates/D_mols/inputs/mols/tg_mol_tgwall1.py index 329bb5ea..a102d1ff 100644 --- a/templates/D_mols/inputs/mols/tg_mol_tgwall1.py +++ b/templates/D_mols/inputs/mols/tg_mol_tgwall1.py @@ -1,6 +1,7 @@ bbb.ishymol = 1 com.ngsp = 2 com.nhgsp = 2 +setng=False bbb.isngon[1] = 1 bbb.istgcon[1] = -1 bbb.istgcore[1] = 2 @@ -8,4 +9,4 @@ bbb.istgwc[1] = 0 bbb.istglb[1] = 0 bbb.istgrb[1] = 0 -bbb.tgwall[1] = 1 \ No newline at end of file +bbb.tgwall[1] = 1