Alter procedure constraints PK
@@ -10,38 +10,49 @@ sql_uri = "postgresql+psycopg2://qcarchive:mypass@localhost:5432/qcarchivedb"
sql_storage = storage_socket_factory(sql_uri, 'qcarchivedb', db_type='sqlalchemy')
-with sql_storage.session_scope() as session:
-
- procedures = session.query(OptimizationProcedureORM).all()
- print('Deleteing Opt proc: ', len(procedures))
- # delete through session to delete correctly from base_result
- for proc in procedures:
- session.delete(proc)
-
- procedures = session.query(TorsionDriveProcedureORM).all()
- print('Deleteing Torsion proc: ', len(procedures))
- # delete through session to delete correctly from base_result
- for proc in procedures:
- session.delete(proc)
-
- procedures = session.query(GridOptimizationProcedureORM).all()
- print('Deleteing Grid proc: ', len(procedures))
- # delete through session to delete correctly from base_result
- for proc in procedures:
- session.delete(proc)
-
- session.commit()
-
- # drop tables
- torsion_init_mol_association.drop(sql_storage.engine)
- OptimizationHistory.__table__.drop(sql_storage.engine)
- GridOptimizationAssociation.__table__.drop(sql_storage.engine)
- Trajectory.__table__.drop(sql_storage.engine)
-
- OptimizationProcedureORM.__table__.drop(sql_storage.engine)
- TorsionDriveProcedureORM.__table__.drop(sql_storage.engine)
- GridOptimizationProcedureORM.__table__.drop(sql_storage.engine)
-
- ProcedureMap.__table__.drop(sql_storage.engine)
+with sql_storage.engine.connect() as con:
+
+ con.execute('ALTER TABLE optimization_history ' +
+ 'DROP CONSTRAINT optimization_history_pkey;')
+
+ con.execute('ALTER TABLE optimization_history '
+ 'ADD CONSTRAINT optimization_history_pkey '
+ 'PRIMARY KEY (torsion_id, opt_id, key, position);')
+
+# with sql_storage.session_scope() as session:
+
+ # procedures = session.query(OptimizationProcedureORM).all()
+ # print('Deleteing Opt proc: ', len(procedures))
+ # # delete through session to delete correctly from base_result
+ # for proc in procedures:
+ # session.delete(proc)
+ #
+ # procedures = session.query(TorsionDriveProcedureORM).all()
+ # print('Deleteing Torsion proc: ', len(procedures))
+ # # delete through session to delete correctly from base_result
+ # for proc in procedures:
+ # session.delete(proc)
+ #
+ # procedures = session.query(GridOptimizationProcedureORM).all()
+ # print('Deleteing Grid proc: ', len(procedures))
+ # # delete through session to delete correctly from base_result
+ # for proc in procedures:
+ # session.delete(proc)
+ #
+ # session.commit()
+ #
+ # # drop tables
+ # torsion_init_mol_association.drop(sql_storage.engine)
+ # OptimizationHistory.__table__.drop(sql_storage.engine)
+ # GridOptimizationAssociation.__table__.drop(sql_storage.engine)
+ # Trajectory.__table__.drop(sql_storage.engine)
+ #
+ # OptimizationProcedureORM.__table__.drop(sql_storage.engine)
+ # TorsionDriveProcedureORM.__table__.drop(sql_storage.engine)
+ # GridOptimizationProcedureORM.__table__.drop(sql_storage.engine)
+ #
+ # ProcedureMap.__table__.drop(sql_storage.engine)
+
+
