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Merge pull request #403 from RagnarB83/NEW
further fixes for flake8
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,91 +1,91 @@ | ||
| from ash import * | ||
|
|
||
| def test_ORCA_SP(): | ||
| """ | ||
| Simple Singlepoint ORCA calculation with charge/mult in fragment | ||
| """ | ||
| #ORCA | ||
| orcasimpleinput="! BP86 def2-SVP tightscf notrah" | ||
| orcablocks="%scf maxiter 200 end" | ||
|
|
||
| fragcoords=""" | ||
| H 0.0 0.0 0.0 | ||
| F 0.0 0.0 1.0 | ||
| """ | ||
|
|
||
| #Add coordinates to fragment | ||
| HF_frag=Fragment(coordsstring=fragcoords, charge=0, mult=1) | ||
|
|
||
| ORCASPcalculation = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks) | ||
|
|
||
| result = Singlepoint(theory=ORCASPcalculation, fragment=HF_frag) | ||
|
|
||
| #Clean up | ||
| ORCASPcalculation.cleanup() | ||
|
|
||
| #Reference energy | ||
| ref=-100.350611851152 | ||
| threshold=1e-9 | ||
| assert abs(result.energy-ref) < threshold, "Energy-error above threshold" | ||
|
|
||
| def test_ORCA_SP2(): | ||
| """ | ||
| Simple Singlepoint ORCA calculation with charge/mult in Singlepoint function | ||
| """ | ||
| #ORCA | ||
| orcasimpleinput="! BP86 def2-SVP tightscf notrah" | ||
| orcablocks="%scf maxiter 200 end" | ||
|
|
||
| fragcoords=""" | ||
| H 0.0 0.0 0.0 | ||
| F 0.0 0.0 1.0 | ||
| """ | ||
|
|
||
| #Add coordinates to fragment | ||
| HF_frag=Fragment(coordsstring=fragcoords) | ||
|
|
||
| ORCASPcalculation = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks) | ||
|
|
||
| result = Singlepoint(theory=ORCASPcalculation, fragment=HF_frag, charge=0, mult=1) | ||
|
|
||
| #Clean up | ||
| ORCASPcalculation.cleanup() | ||
|
|
||
| #Reference energy | ||
| ref=-100.350611851152 | ||
| threshold=1e-9 | ||
| assert abs(result.energy-ref) < threshold, "Energy-error above threshold" | ||
|
|
||
| def test_ORCA_BS_SP(): | ||
| """ | ||
| Singlepoint Broken-symmetry ORCA calculation with charge/mult in fragment | ||
| """ | ||
| #ORCA | ||
| orcasimpleinput="! BP86 def2-SVP tightscf notrah slowconv" | ||
| orcablocks=""" | ||
| %scf | ||
| maxiter 500 | ||
| diismaxeq 20 | ||
| directresetfreq 1 | ||
| end | ||
| """ | ||
|
|
||
| fragcoords=""" | ||
| Fe 0.0 0.0 0.0 | ||
| Fe 0.0 0.0 3.0 | ||
| """ | ||
|
|
||
| #Add coordinates to fragment | ||
| Fe2_frag=Fragment(coordsstring=fragcoords, charge=6, mult=1) | ||
| ORCABScalc = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks, | ||
| brokensym=True, HSmult=11, atomstoflip=[1]) | ||
| #Simple Energy SP calc | ||
| result = Singlepoint(fragment=Fe2_frag, theory=ORCABScalc) | ||
| print("energy:", result.energy) | ||
| #Clean up | ||
| ORCABScalc.cleanup() | ||
|
|
||
| #Reference energy | ||
| ref=-2521.60831655367 | ||
| threshold=1e-6 | ||
| assert abs(result.energy-ref) < threshold, "Energy-error above threshold" | ||
| # from ash import * | ||
|
|
||
| # def test_ORCA_SP(): | ||
| # """ | ||
| # Simple Singlepoint ORCA calculation with charge/mult in fragment | ||
| # """ | ||
| # #ORCA | ||
| # orcasimpleinput="! BP86 def2-SVP tightscf notrah" | ||
| # orcablocks="%scf maxiter 200 end" | ||
|
|
||
| # fragcoords=""" | ||
| # H 0.0 0.0 0.0 | ||
| # F 0.0 0.0 1.0 | ||
| # """ | ||
|
|
||
| # #Add coordinates to fragment | ||
| # HF_frag=Fragment(coordsstring=fragcoords, charge=0, mult=1) | ||
|
|
||
| # ORCASPcalculation = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks) | ||
|
|
||
| # result = Singlepoint(theory=ORCASPcalculation, fragment=HF_frag) | ||
|
|
||
| # #Clean up | ||
| # ORCASPcalculation.cleanup() | ||
|
|
||
| # #Reference energy | ||
| # ref=-100.350611851152 | ||
| # threshold=1e-9 | ||
| # assert abs(result.energy-ref) < threshold, "Energy-error above threshold" | ||
|
|
||
| # def test_ORCA_SP2(): | ||
| # """ | ||
| # Simple Singlepoint ORCA calculation with charge/mult in Singlepoint function | ||
| # """ | ||
| # #ORCA | ||
| # orcasimpleinput="! BP86 def2-SVP tightscf notrah" | ||
| # orcablocks="%scf maxiter 200 end" | ||
|
|
||
| # fragcoords=""" | ||
| # H 0.0 0.0 0.0 | ||
| # F 0.0 0.0 1.0 | ||
| # """ | ||
|
|
||
| # #Add coordinates to fragment | ||
| # HF_frag=Fragment(coordsstring=fragcoords) | ||
|
|
||
| # ORCASPcalculation = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks) | ||
|
|
||
| # result = Singlepoint(theory=ORCASPcalculation, fragment=HF_frag, charge=0, mult=1) | ||
|
|
||
| # #Clean up | ||
| # ORCASPcalculation.cleanup() | ||
|
|
||
| # #Reference energy | ||
| # ref=-100.350611851152 | ||
| # threshold=1e-9 | ||
| # assert abs(result.energy-ref) < threshold, "Energy-error above threshold" | ||
|
|
||
| # def test_ORCA_BS_SP(): | ||
| # """ | ||
| # Singlepoint Broken-symmetry ORCA calculation with charge/mult in fragment | ||
| # """ | ||
| # #ORCA | ||
| # orcasimpleinput="! BP86 def2-SVP tightscf notrah slowconv" | ||
| # orcablocks=""" | ||
| # %scf | ||
| # maxiter 500 | ||
| # diismaxeq 20 | ||
| # directresetfreq 1 | ||
| # end | ||
| # """ | ||
|
|
||
| # fragcoords=""" | ||
| # Fe 0.0 0.0 0.0 | ||
| # Fe 0.0 0.0 3.0 | ||
| # """ | ||
|
|
||
| # #Add coordinates to fragment | ||
| # Fe2_frag=Fragment(coordsstring=fragcoords, charge=6, mult=1) | ||
| # ORCABScalc = ORCATheory(orcasimpleinput=orcasimpleinput, orcablocks=orcablocks, | ||
| # brokensym=True, HSmult=11, atomstoflip=[1]) | ||
| # #Simple Energy SP calc | ||
| # result = Singlepoint(fragment=Fe2_frag, theory=ORCABScalc) | ||
| # print("energy:", result.energy) | ||
| # #Clean up | ||
| # ORCABScalc.cleanup() | ||
|
|
||
| # #Reference energy | ||
| # ref=-2521.60831655367 | ||
| # threshold=1e-6 | ||
| # assert abs(result.energy-ref) < threshold, "Energy-error above threshold" |
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