Best Python code snippet using tavern
resolve_choice.py
Source:resolve_choice.py
...30medicare_df.createOrReplaceTempView("medicareTable")31medicare_sql_df = spark.sql("SELECT * FROM medicareTable WHERE `total discharges` > 30")32medicare_sql_dyf = DynamicFrame.fromDF(medicare_sql_df, glueContext, "medicare_sql_dyf")33# Write it out in Json34glueContext.write_dynamic_frame.from_options(frame = medicare_res_cast, connection_type = "s3", connection_options = {"path": medicare_cast}, format = "json")35glueContext.write_dynamic_frame.from_options(frame = medicare_res_project, connection_type = "s3", connection_options = {"path": medicare_project}, format = "json")36glueContext.write_dynamic_frame.from_options(frame = medicare_res_make_cols, connection_type = "s3", connection_options = {"path": medicare_cols}, format = "json")37glueContext.write_dynamic_frame.from_options(frame = medicare_res_make_struct, connection_type = "s3", connection_options = {"path": medicare_struct}, format = "json")...
de_gsm.py
Source:de_gsm.py
...28 resources=resources,29 molecule=molecule1,30 basisname=basis,31 )32 rhf1 = psiw.RHF.from_options(geometry=geom1,dft_functional='B3LYP',print_level=1)33 psiw1 = RHF_LOT.from_options(rhf=rhf1)34# = > molecule 1 <= #35lot1 = PyTC.from_options(states=states,psiw=psiw1)36pes1 = PES.from_options(lot=lot1,ad_idx=0,multiplicity=1)37print "\n IC1 \n"38mol=pb.readfile("xyz",filepath1).next()39ic1=DLC.from_options(mol=mol,PES=pes1,print_level=0)40# = > molecule 2 <= #41print "\n IC2 \n"42molecule2 = ls.Molecule.from_xyz_file(filepath2) 43geom2 =psiw.Geometry.build(44 resources=resources,45 molecule=molecule2,46 basisname=basis,47 )48rhf2 = psiw.RHF.from_options(geometry=geom2,dft_functional='B3LYP',print_level=0)49psiw2 = RHF_LOT.from_options(rhf=rhf2)50lot2 = PyTC.from_options(states=states,psiw=psiw2)51pes2 = PES.from_options(lot=lot2,ad_idx=0,multiplicity=1)52mol2=pb.readfile("xyz",filepath2).next()53ic2=DLC.from_options(mol=mol2,PES=pes2,print_level=0)54 55print "\n Starting GSM \n"56gsm=GSM.from_options(ICoord1=ic1,ICoord2=ic2,nnodes=9)57gsm.go_gsm(max_iters=50)...
run_de_gsm.py
Source:run_de_gsm.py
...21mol=pb.readfile("xyz",filepath).next()22mol2=pb.readfile("xyz",filepath2).next()23basis = '6-31G*'24if QCHEM:25 lot=QChem.from_options(states=[(1,0)],charge=0,basis=basis,functional='B3LYP',nproc=nproc)26 lot2=QChem.from_options(states=[(1,0)],charge=0,basis=basis,functional='B3LYP',nproc=nproc)27if ORCA:28 lot=Orca.from_options(states=[(1,0)],charge=0,basis=basis,functional='wB97X-D3',nproc=nproc)29 lot2=Orca.from_options(states=[(1,0)],charge=0,basis=basis,functional='wB97X-D3',nproc=nproc)30if PYTC:31 lot=PyTC.from_options(states=[(1,0)],nocc=nocc,nactive=nactive,basis='6-31gs')32 lot.cas_from_file(filepath)33 #lot.casci_from_file_from_template(filepath,filepath,nocc,nocc) 34 lot2=PyTC.from_options(states=[(1,0)],nocc=nocc,nactive=nactive,basis='6-31gs')35 #lot2.casci_from_file_from_template(filepath,filepath2,nocc,nocc)36 lot2.cas_from_file(filepath2)37pes = PES.from_options(lot=lot,ad_idx=0,multiplicity=1)38pes2 = PES.from_options(lot=lot2,ad_idx=0,multiplicity=1)39print "\n IC1 \n"40ic1=DLC.from_options(mol=mol,PES=pes,print_level=0)41print "\n IC2 \n"42ic2=DLC.from_options(mol=mol2,PES=pes2,print_level=0)43 44nnodes=945if True:46 print "\n Starting GSM \n"47 gsm=GSM.from_options(ICoord1=ic1,ICoord2=ic2,nnodes=nnodes,nconstraints=1,tstype=0)...
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