remove .inp files and added tests

Author: oliver-s-lee

regressionfiles.yaml

@@ -747,74 +747,110 @@ regressions:
   - loc_entry: ORCA/ORCA4.1/725.out
   - loc_entry: ORCA/ORCA4.1/750.out
   - loc_entry: ORCA/ORCA4.1/Trp_polar.out
+    tests:
+      - ReferencePolarTest
   - loc_entry: ORCA/ORCA4.1/dvb_dispersion_bp86_d3zero.out
-  - loc_entry: ORCA/ORCA4.1/dvb_gopt.inp
+    tests:
+      - GenericDispersionTest
   - loc_entry: ORCA/ORCA4.1/dvb_gopt.out
-  - loc_entry: ORCA/ORCA4.1/dvb_ir.inp
+    tests:
+      - OrcaGeoOptTest
   - loc_entry: ORCA/ORCA4.1/dvb_ir.out
-  - loc_entry: ORCA/ORCA4.1/dvb_nmr.inp
+    tests:
+      - OrcaIRTest
   - loc_entry: ORCA/ORCA4.1/dvb_nmr.out
-  - loc_entry: ORCA/ORCA4.1/dvb_raman.inp
+    tests:
+      - GenericNMRTest
   - loc_entry: ORCA/ORCA4.1/dvb_raman.out
-  - loc_entry: ORCA/ORCA4.1/dvb_rocis.inp
+    tests:
+      - OrcaRamanTest
   - loc_entry: ORCA/ORCA4.1/dvb_rocis.out
-  - loc_entry: ORCA/ORCA4.1/dvb_sp.inp
+    tests:
+      - OrcaROCISTest
   - loc_entry: ORCA/ORCA4.1/dvb_sp.out
-  - loc_entry: ORCA/ORCA4.1/dvb_sp_un.inp
+    tests:
+      - GenericBasisTest
+      - OrcaSPTest
   - loc_entry: ORCA/ORCA4.1/dvb_sp_un.out
-  - loc_entry: ORCA/ORCA4.1/dvb_td.inp
+    tests:
+      - GenericSPunTest
   - loc_entry: ORCA/ORCA4.1/dvb_td.out
+    tests:
+      - OrcaTDDFTTest
   - loc_entry: ORCA/ORCA4.1/orca_from_issue_736.out
   - loc_entry: ORCA/ORCA4.1/porphine.out
   - loc_entry: ORCA/ORCA4.1/raw_failed_run_from_issue_426.out
   - loc_entry: ORCA/ORCA4.1/single_atom_freq.out
-  - loc_entry: ORCA/ORCA4.1/water_ccsd.inp
   - loc_entry: ORCA/ORCA4.1/water_ccsd.out
-  - loc_entry: ORCA/ORCA4.1/water_ccsd_t.inp
+    tests:
+      - OrcaCCSDTest
   - loc_entry: ORCA/ORCA4.1/water_ccsd_t.out
-  - loc_entry: ORCA/ORCA4.1/water_mp2.inp
+    tests:
+      - OrcaCCSDPTTest
   - loc_entry: ORCA/ORCA4.1/water_mp2.out
-  - loc_entry: ORCA/ORCA4.1/water_mp3.inp
+    tests:
+      - GenericMP2Test
   - loc_entry: ORCA/ORCA4.1/water_mp3.out
+    tests:
+      - GenericMP3Test
   - loc_entry: ORCA/ORCA4.2/947.out
   - loc_entry: ORCA/ORCA4.2/MP2-gradient.out
   - loc_entry: ORCA/ORCA4.2/Trp_polar.out
+    tests:
+      - ReferencePolarTest
   - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt
   - loc_entry: ORCA/ORCA4.2/casscf.out
   - loc_entry: ORCA/ORCA4.2/cope.out
   - loc_entry: ORCA/ORCA4.2/dvb_dispersion_bp86_d3zero.out
-  - loc_entry: ORCA/ORCA4.2/dvb_gopt.inp
+    tests:
+      - GenericDispersionTest
   - loc_entry: ORCA/ORCA4.2/dvb_gopt.out
-  - loc_entry: ORCA/ORCA4.2/dvb_ir.inp
+    tests:
+      - OrcaGeoOptTest
   - loc_entry: ORCA/ORCA4.2/dvb_ir.out
-  - loc_entry: ORCA/ORCA4.2/dvb_nmr.inp
+    tests:
+      - OrcaIRTest
   - loc_entry: ORCA/ORCA4.2/dvb_nmr.out
-  - loc_entry: ORCA/ORCA4.2/dvb_raman.inp
+    tests:
+      - GenericNMRTest
   - loc_entry: ORCA/ORCA4.2/dvb_raman.out
-  - loc_entry: ORCA/ORCA4.2/dvb_rocis.inp
+    tests:
+      - OrcaRamanTest
   - loc_entry: ORCA/ORCA4.2/dvb_rocis.out
-  - loc_entry: ORCA/ORCA4.2/dvb_scan.inp
+    tests:
+      - OrcaROCISTest
   - loc_entry: ORCA/ORCA4.2/dvb_scan.out
-  - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.inp
+    tests:
+      - GenericRelaxedScanTest
   - loc_entry: ORCA/ORCA4.2/dvb_scan_unrelaxed.out
-  - loc_entry: ORCA/ORCA4.2/dvb_sp.inp
+    tests:
+      - GenericUnrelaxedScanTest
   - loc_entry: ORCA/ORCA4.2/dvb_sp.out
-  - loc_entry: ORCA/ORCA4.2/dvb_sp_un.inp
+    tests:
+      - GenericBasisTest
+      - OrcaSPTest
   - loc_entry: ORCA/ORCA4.2/dvb_sp_un.out
-  - loc_entry: ORCA/ORCA4.2/dvb_td.inp
+    tests:
+      - GenericSPunTest
   - loc_entry: ORCA/ORCA4.2/dvb_td.out
+    tests:
+      - OrcaTDDFTTest
   - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out
   - loc_entry: ORCA/ORCA4.2/long-input.out
   - loc_entry: ORCA/ORCA4.2/longer-input.out
-  - loc_entry: ORCA/ORCA4.2/water_ccsd.inp
   - loc_entry: ORCA/ORCA4.2/water_ccsd.out
-  - loc_entry: ORCA/ORCA4.2/water_ccsd_t.inp
+    tests:
+      - OrcaCCSDTest
   - loc_entry: ORCA/ORCA4.2/water_ccsd_t.out
+    tests:
+      - OrcaCCSDPTTest
   - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out
-  - loc_entry: ORCA/ORCA4.2/water_mp2.inp
   - loc_entry: ORCA/ORCA4.2/water_mp2.out
-  - loc_entry: ORCA/ORCA4.2/water_mp3.inp
+    tests:
+      - GenericMP2Test
   - loc_entry: ORCA/ORCA4.2/water_mp3.out
+    tests:
+      - GenericMP3Test
   - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log
   - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log
   - loc_entry: ORCA/ORCA5.0/dvb_soc.log