Gaussian: enumerate all partial atomic charge schemes for 09 and 16

cclib · Nov 29, 2024 · 038fffc · 038fffc
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diff --git a/Gaussian/Gaussian09/dvb_chelp.out b/Gaussian/Gaussian09/dvb_chelp.out
diff --git a/Gaussian/Gaussian09/dvb_chelpg.out b/Gaussian/Gaussian09/dvb_chelpg.out
diff --git a/Gaussian/Gaussian09/dvb_hirshfeld.out b/Gaussian/Gaussian09/dvb_hirshfeld.out
diff --git a/Gaussian/Gaussian09/dvb_hly.out b/Gaussian/Gaussian09/dvb_hly.out
diff --git a/Gaussian/Gaussian09/dvb_hlygat.out b/Gaussian/Gaussian09/dvb_hlygat.out
diff --git a/Gaussian/Gaussian09/dvb_mk.out b/Gaussian/Gaussian09/dvb_mk.out
diff --git a/Gaussian/Gaussian09/dvb_mk_dipole.out b/Gaussian/Gaussian09/dvb_mk_dipole.out
diff --git a/Gaussian/Gaussian09/dvb_mk_dipole_atomdipole.out b/Gaussian/Gaussian09/dvb_mk_dipole_atomdipole.out
diff --git a/Gaussian/Gaussian16/dvb_chelp.out b/Gaussian/Gaussian16/dvb_chelp.out
diff --git a/Gaussian/Gaussian16/dvb_chelpg.out b/Gaussian/Gaussian16/dvb_chelpg.out
diff --git a/Gaussian/Gaussian16/dvb_cm5.out b/Gaussian/Gaussian16/dvb_cm5.out
diff --git a/Gaussian/Gaussian16/dvb_cm5_hirshfeld.out b/Gaussian/Gaussian16/dvb_cm5_hirshfeld.out
diff --git a/Gaussian/Gaussian16/dvb_hirshfeld.out b/Gaussian/Gaussian16/dvb_hirshfeld.out
diff --git a/Gaussian/Gaussian16/dvb_hly.out b/Gaussian/Gaussian16/dvb_hly.out
diff --git a/Gaussian/Gaussian16/dvb_hlygat.out b/Gaussian/Gaussian16/dvb_hlygat.out
diff --git a/Gaussian/Gaussian16/dvb_mk.out b/Gaussian/Gaussian16/dvb_mk.out
diff --git a/Gaussian/Gaussian16/dvb_mk_dipole.out b/Gaussian/Gaussian16/dvb_mk_dipole.out
diff --git a/Gaussian/Gaussian16/dvb_mk_dipole_atomdipole.out b/Gaussian/Gaussian16/dvb_mk_dipole_atomdipole.out
diff --git a/Gaussian/Gaussian16/dvb_mkuff.out b/Gaussian/Gaussian16/dvb_mkuff.out
diff --git a/regressionfiles.yaml b/regressionfiles.yaml
@@ -459,14 +459,22 @@ regressions:
   - loc_entry: Gaussian/Gaussian09/coeffs.log
     parse: false
   - loc_entry: Gaussian/Gaussian09/di-iodophenyl.log
+  - loc_entry: Gaussian/Gaussian09/dvb_chelp.out
+  - loc_entry: Gaussian/Gaussian09/dvb_chelpg.out
   - loc_entry: Gaussian/Gaussian09/dvb_gopt_revA.02.out
     tests:
       - GenericGeoOptTest
   - loc_entry: Gaussian/Gaussian09/dvb_gopt_unconverged.log
+  - loc_entry: Gaussian/Gaussian09/dvb_hirshfeld.out
+  - loc_entry: Gaussian/Gaussian09/dvb_hly.out
+  - loc_entry: Gaussian/Gaussian09/dvb_hlygat.out
   - loc_entry: Gaussian/Gaussian09/dvb_ir_revA.02.out
     tests:
       - GaussianIRTest
   - loc_entry: Gaussian/Gaussian09/dvb_lowdin.log
+  - loc_entry: Gaussian/Gaussian09/dvb_mk.out
+  - loc_entry: Gaussian/Gaussian09/dvb_mk_dipole.out
+  - loc_entry: Gaussian/Gaussian09/dvb_mk_dipole_atomdipole.out
   - loc_entry: Gaussian/Gaussian09/dvb_raman_revA.02.out
     tests:
       - GaussianRamanTest
@@ -513,6 +521,16 @@ regressions:
   - loc_entry: Gaussian/Gaussian16/H3_natcharge.log
   - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log
   - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log
+  - loc_entry: Gaussian/Gaussian16/dvb_chelp.out
+  - loc_entry: Gaussian/Gaussian16/dvb_chelpg.out
+  - loc_entry: Gaussian/Gaussian16/dvb_cm5.out
+  - loc_entry: Gaussian/Gaussian16/dvb_hirshfeld.out
+  - loc_entry: Gaussian/Gaussian16/dvb_hly.out
+  - loc_entry: Gaussian/Gaussian16/dvb_hlygat.out
+  - loc_entry: Gaussian/Gaussian16/dvb_mk.out
+  - loc_entry: Gaussian/Gaussian16/dvb_mk_dipole.out
+  - loc_entry: Gaussian/Gaussian16/dvb_mk_dipole_atomdipole.out
+  - loc_entry: Gaussian/Gaussian16/dvb_mkuff.out
   - loc_entry: Gaussian/Gaussian16/issue1153.log
   - loc_entry: Gaussian/Gaussian16/issue851.log
   - loc_entry: Gaussian/Gaussian16/issue962.log