Open loriab opened 8 months ago
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import pprint import qcelemental as qcel import qcengine as qcng # covers fmoxyz # * could use "--" as fragment markers but since efmo sometimes breaks bonds, # that would be chgmult trouble fmoxyz = qcel.models.Molecule.from_data(""" O .000000 .000000 .000000 H .000000 .000000 .957200 H .926627 .000000 -.239987 O 2.542027 .893763 -1.001593 H 1.991815 1.623962 -1.284979 H 2.958433 .581215 -1.804806 O .162059 2.462918 -1.477183 H -.189749 1.755643 -.936605 H -.375542 2.449889 -2.269046 """) atin = { "molecule": fmoxyz, "driver": "energy", # covers: $contrl runtyp=energy "model": { "method": "hf", "basis": "sto", # covers: $basis gbasis=sto }, "keywords": { "contrl__scftyp": "rhf", # covers: $contrl scftyp=rhf #"control__nprint": -5, # covers: $control nprint=-5 $end "basis__ngauss": 3, # covers: $basis ngauss=3 "fmo__nfrag": 3, # covers: $fmo nfrag=3 "fmo__iefmo": 1, # covers: $fmo iefmo=1 "fmo__icharg(1)": [0,0,0], # covers: $fmo icharg(1)=0,0,0 "fmo__frgnam(1)": ["frag01", "frag02", "frag03"], # covers: $fmo frgnam(1)=frag01,frag02,frag03 "fmo__indat(1)": [1,1,1,2,2,2,3,3,3], # covers: $fmo indat(1)=1,1,1, 2,2,2, 3,3,3 "fmoprp__nprint": 0, # covers: $fmoprp nprint=0 $end }, } atin = qcel.models.AtomicInput(**atin) atres = qcng.compute(atin, "gamess", raise_error=True, task_config={"nnodes": 1, "ncores": 2, "memory": 2}) # GiB pprint.pprint(atres.dict(), width=200) assert qcel.testing.compare_values(-224.909200469, atres.return_result, 1.e-5) ## $contrl scftyp=rhf runtyp=energy $end ## $control nprint=-5 $end ## $system mwords=100 $end ## !$elmom where=originp $end ## $basis gbasis=sto ngauss=3 $end ## $fmo nfrag=3 icharg(1)=0,0,0 ## frgnam(1)=frag01,frag02,frag03 ## indat(1)=1,1,1, ## 2,2,2, ## 3,3,3 ## iefmo=1 ## $end ## $fmoprp nprint=0 $end ## $fmoxyz ## O O .000000 .000000 .000000 ## H H .000000 .000000 .957200 ## H H .926627 .000000 -.239987 ## O O 2.542027 .893763 -1.001593 ## H H 1.991815 1.623962 -1.284979 ## H H 2.958433 .581215 -1.804806 ## O O .162059 2.462918 -1.477183 ## H H -.189749 1.755643 -.936605 ## H H -.375542 2.449889 -2.269046 ## $end ## $data ## Basis set input, with no atomic coordinates ## C1 ## h-1 1 ## c-1 6 ## n-1 7 ## o-1 8 ## $end
Merging #437 (9641857) into master (7cad296) will decrease coverage by 3.60%. The diff coverage is n/a.
3.60%
n/a
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