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ORCA: pre-4.1 geometry optimizations missing rotational constants #213

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Merged
merged 1 commit into from
May 21, 2025
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ORCA: pre-4.1 geometry optimizations missing rotational constants #213

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8 changes: 4 additions & 4 deletions regressionfiles.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -628,7 +628,7 @@ regressions:
- loc_entry: ORCA/ORCA2.8/co_cosmo.out
- loc_entry: ORCA/ORCA2.8/dvb_gopt.out
tests:
- OrcaGeoOptTest
- OrcaGeoOptTest_norotconsts
- loc_entry: ORCA/ORCA2.8/dvb_ir.out
tests:
- OrcaIRTest_old
Expand All @@ -651,7 +651,7 @@ regressions:
- loc_entry: ORCA/ORCA2.9/PCB_1_122.out
- loc_entry: ORCA/ORCA2.9/dvb_gopt.out
tests:
- OrcaGeoOptTest
- OrcaGeoOptTest_norotconsts
- loc_entry: ORCA/ORCA2.9/dvb_ir.out
tests:
- OrcaIRTest_pre4
Expand Down Expand Up @@ -687,7 +687,7 @@ regressions:
- GenericBOMDTest
- loc_entry: ORCA/ORCA3.0/dvb_gopt.out
tests:
- OrcaGeoOptTest
- OrcaGeoOptTest_norotconsts
- loc_entry: ORCA/ORCA3.0/dvb_gopt_unconverged.out
- loc_entry: ORCA/ORCA3.0/dvb_ir.out
tests:
Expand Down Expand Up @@ -729,7 +729,7 @@ regressions:
- loc_entry: ORCA/ORCA4.0/comment_or_blank_line.out
- loc_entry: ORCA/ORCA4.0/dvb_gopt.out
tests:
- OrcaGeoOptTest
- OrcaGeoOptTest_norotconsts
- loc_entry: ORCA/ORCA4.0/dvb_ir.out
tests:
- OrcaIRTest
Expand Down
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