Merge pull request #189 from berquist/89-atomic-units

Parse thermochemical energies as sensible units

Author: berquist

regressionfiles.yaml

@@ -194,7 +194,7 @@ regressions:
   - GenericGeoOptTest
 - loc_entry: GAMESS/GAMESS-US2006/dvb_ir.2006.02.22.r2.out
   tests:
-  - GenericIRTest
+  - GamessIRTest_old
 - loc_entry: GAMESS/GAMESS-US2006/dvb_sp_2006.02.22.r2.out
   tests:
   - GenericSPTest
@@ -221,7 +221,7 @@ regressions:
   - GenericGeoOptTest
 - loc_entry: GAMESS/GAMESS-US2010/dvb_ir.log
   tests:
-  - GenericIRTest
+  - GamessIRTest_old
 - loc_entry: GAMESS/GAMESS-US2010/dvb_sp.log
   tests:
   - GAMESSSPTest_noaooverlaps
@@ -533,7 +533,7 @@ regressions:
   - GenericGeoOptTest
 - loc_entry: Jaguar/Jaguar4.2/dvb_ir.out
   tests:
-  - JaguarIRTest
+  - JaguarIRTest_v42
 - loc_entry: Jaguar/Jaguar4.2/dvb_sp.out
   tests:
   - JaguarSPTest_nmo45
@@ -645,7 +645,7 @@ regressions:
   - OrcaGeoOptTest
 - loc_entry: ORCA/ORCA2.9/dvb_ir.out
   tests:
-  - OrcaIRTest
+  - OrcaIRTest_pre4
 - loc_entry: ORCA/ORCA2.9/dvb_raman.out
   tests:
   - GenericRamanTest
@@ -680,7 +680,7 @@ regressions:
 - loc_entry: ORCA/ORCA3.0/dvb_gopt_unconverged.out
 - loc_entry: ORCA/ORCA3.0/dvb_ir.out
   tests:
-  - OrcaIRTest
+  - OrcaIRTest_pre4
 - loc_entry: ORCA/ORCA3.0/dvb_raman.out
   tests:
   - GenericRamanTest
@@ -719,7 +719,7 @@ regressions:
   - OrcaGeoOptTest
 - loc_entry: ORCA/ORCA4.0/dvb_ir.out
   tests:
-  - GenericIRTest
+  - OrcaIRTest
 - loc_entry: ORCA/ORCA4.0/dvb_raman.out
   tests:
   - OrcaRamanTest
@@ -781,7 +781,7 @@ regressions:
   - Psi4GeoOptTest
 - loc_entry: Psi4/Psi4-1.0/dvb_ir_rhf.out
   tests:
-  - Psi4IRTest
+  - Psi4HFIRTest_v1
 - loc_entry: Psi4/Psi4-1.0/dvb_sp_rhf.out
   tests:
   - PsiHFSPTest_noatommasses
@@ -876,7 +876,7 @@ regressions:
 - loc_entry: QChem/QChem4.2/dvb_gopt_unconverged.out
 - loc_entry: QChem/QChem4.2/dvb_ir.out
   tests:
-  - QChemIRTest
+  - GenericIRTest
 - loc_entry: QChem/QChem4.2/dvb_raman.out
   tests:
   - QChemRamanTest