Jasper van BATEN (AmsterCHEM), as co-leader of the Thermo Special Interest Group (SIG) gave the report on the activities of the Thermo SIG at the CAPE-OPEN 2019 Annual Meeting.
Following the discussion session held at the CAPE-OPEN 2018 Annual Meeting on diffusion coefficients, Thermo SIG issued a Request For Comments on a new version of the Errata and Clarifications document for the Thermodynamic and Physical Properties interface specification in its version 1.1. Apart from handling diffusion coefficients, this new version clarified a large number of points. If only a few comments were received (understandable because the contents were much discussed before hand, at least the part on diffusion coefficients), all were positive. Thermo SIG has prepared a final version which is ready for public release pending approval by CO-LaN Management Board.
Thermo SIG has issued in February 2019 a proposal to the Methods & Tools SIG on a change about the Material Template System. The current specification had a number of issues: complexity, unclarity of purpose.
As targeted at the CAPE-OPEN 2018 Annual Meeting, the Custom Data interface specification was issued for a Request For Comments at the end of 2018. Many CO-LaN members provided feedback and Thermo SIG applied a number of modifications following these comments. A new version of the Custom Data interface specification is now ready for public release pending approval by CO-LaN Management Board.
Regarding the revision of the Chemical Reactions interface specification, the part on heat of reaction, described in details at the CAPE-OPEN 2018 Annual Meeting, has been finalized, mostly by bringing several scenarios of use into the document. Then Thermo SIG discovered it was necessary to define a new concept: reduced reaction set. This is now done as explained in details in the presentation but has delayed issuing a Request For Comments on the document. Lately it was decided to take out of the Chemical Reactions interface specification what relates to Managers in order to make a separate interface specification document on this. This is also explained in more details in the presentation.
So that the much expected Request For Comments on the Chemical Reactions interface specification is not delayed any further, the Use Cases related to Managers (i.e. Chemical Reaction Package Managers) will be marked as under construction in the document, the corresponding interface description removed from the document and the Request For Comments launched by November 1, 2019.