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FChk: add outputs from unconverged calculations #188

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Merged
berquist merged 2 commits into from
Apr 11, 2024
Merged

FChk: add outputs from unconverged calculations #188

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0a71a09
FChk: add outputs from unconverged calculations
berquist Apr 11, 2024
2869f63
FChk: add parent unconverged outputs that don't need testing themselves
berquist Apr 11, 2024
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1,196 changes: 1,196 additions & 0 deletions FChk/Gaussian03/dvb_gopt_unconverged.fchk
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3,421 changes: 3,421 additions & 0 deletions FChk/Gaussian03/dvb_gopt_unconverged.out
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4,220 changes: 4,220 additions & 0 deletions FChk/Gaussian16/dvb_gopt_unconverged.fchk
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396 changes: 396 additions & 0 deletions FChk/Gaussian16/dvb_sp_unconverged.out
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1,674 changes: 1,674 additions & 0 deletions FChk/QChem5.3/dvb_gopt_unconverged.in.fchk
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698 changes: 698 additions & 0 deletions FChk/QChem5.3/dvb_gopt_unconverged.out
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864 changes: 864 additions & 0 deletions FChk/QChem5.3/dvb_sp_unconverged.in.fchk
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411 changes: 411 additions & 0 deletions FChk/QChem5.3/dvb_sp_unconverged.out
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2 changes: 0 additions & 2 deletions FChk/README.md
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4 changes: 4 additions & 0 deletions regressionfiles.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -128,6 +128,10 @@ regressions:
- loc_entry: DALTON/DALTON-2018/tdpbe_2000_sym.out
- loc_entry: DALTON/DALTON-2018/tdpbe_normal.out
- loc_entry: DALTON/DALTON-2018/tdpbe_normal_sym.out
- loc_entry: FChk/Gaussian03/dvb_gopt_unconverged.fchk
- loc_entry: FChk/Gaussian16/dvb_gopt_unconverged.fchk
- loc_entry: FChk/QChem5.3/dvb_gopt_unconverged.in.fchk
- loc_entry: FChk/QChem5.3/dvb_sp_unconverged.in.fchk
- loc_entry: GAMESS-UK/GAMESS-UK6.0/dscf_4.out
- loc_entry: GAMESS-UK/GAMESS-UK6.0/duhf_1.out
- loc_entry: GAMESS-UK/GAMESS-UK7.0/dvb_gopt.out
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