The Thermo SIG met from 10:30 am till 12:30 pm (Central European Time).
Agenda: develop specifications of interfaces (description of methods) for additional interfaces (reactive equilibrium and compound slates)
Participants: Sergej BLAGOV (BASF), Jasper van BATEN (AmsterCHEM), Mark STIJNMAN (Shell Global Solutions), Michel PONS (CO-LaN)
Outcome: the proposal to add reporting functionality to the ICapeThermoEquilibriumRoutineII interface, or to add an interface dedicated to the purpose of delivering additional information on the outcome of a reactive phase equilibrium calculation, was further discussed and mostly dismissed. The Thermo SIG recognizes the complexity of such a reporting and does not give high priority to the requirement for such a reporting. Definition of an appropriate interface is postponed to a later version of the interface design.
Work moves to the interfaces related to Compound Slates and to the interface letting a client obtain the lit of Compound Slates and their details. So far the Master Compound Slate which serves as default Compound Slate, was not given a name in the current proposal and was mentioned as UNDEFINED. It appears better to let the Property Package name the Master Compound Slate and to impose the Master Compound Slate to be the first (and may be the only one) in the list of Compound Slates. The descriptive information on each Compound Slate is not provided with the list of Compound Slates but through a method letting access various attributes of Compound Slates such as the approach used (true or apparent).
Version 0.83 of the Reaction Package interface specification has been created during the conference call.
Next conference call is tentatively scheduled for February 21, 2017 but will be likely pospone to February 28, 2017.
Any CO-LaN Member interested in the Thermo SIG activities is welcome to join this Special Interest Group. Contact the co-leaders of the SIG for further information: Sergej BLAGOV at BASF (firstname.lastname@example.org) and Jasper van BATEN at AmsterCHEM (email@example.com).