Status of the VAMDC Infrastructure between level-n releases

A level-n release is a combined release of:

• standards for data access;
• VAMDC nodes, each containing a database and web service following the standards;
• a registry of the services;
• a web portal as UI for the system;
• software to prepare the databases and implement the web services.

All releases include user support and training materials. Successive release-levels improve the sophistication and interoperability of the nodes.

The L2 release is now supposed to be frozen. Please read Level2ReleasePreservationNotice before changing things.

This page indicates the status of the Infrastructure up to level-3 release

Standards

VAMDC standards are updated four times per year.

The standards specify:

• the data model and format XSAMS, in the variant currently supported by VAMDC;
• the web-service protocol VAMDC-TAP;
• the query language VSS1;
• the VAMDC dictionary of standard terms;
• the method of registering nodes.

September 2011: Level-2 release = The level-2 release uses the 2011.05 update of the standards.The website is at http://www.vamdc.eu/standards. Some nodes in the release have been upgraded to the 2011.07 standards. The upgraded nodes satisfy the 2011.05 standards but support the VSS2 query-language in addtion to VSS1.

October 2011:

Feedback on XSAMS from the IAEA meeting at NIST

With reference to vamdc-xsams-guide-v11.10.pdf, suggested changes:

- No specific suggestion was made, but some discomfort expressed about the current status of the Accuracy elements: perhaps some improvements will be prompted in beta-testing before next February?
- ChangeLog? point 6: remove "most likely, neutron"
- Make Sources and Species mandatory rather than optional
- Make InChIKey? optional, not mandatory wherever it appears
- Rename CrossSection? to AbsorptionCrossSection? for clarity
- p.85, add some more example processes to NonRadiative?

Two changes to the case-by-case schemata as well, which are reflected in v0.3:
- addition of rovibSym element to cases asymcs, asymos, sphcs, sphos, and stcs
- addition of the commonly-used quantum number, l, to the stcs case.

Nodes

September 2011

October 2011:

[[Feedback on Reims Tutorial][ by Guy Rixon

The practical sessions

A practical workshop was held in two half-day sessions. Attending were: Y-A Ba, M. Doronin, T. Marquart, G. Rixon, R. Surleau, C. Wenger

Improvements were made to the methane and ethylene nodes at Dijon, to the S&MPO node in Reims and to the registrations of those nodes. The registrations in the development registry now reflect the current configuration of those nodes.
In order to update the human-readable part of the registrations, a patch was made to the registry software of the level-2 release. This patch fixes problems with character encoding and had previously been applied to the development registry.
During the workshop, a problem was reported in the phrasing of complex queries by the VAMDC portal. This was subsequently fixed in the development portal.

At the end of the workshop the following problems remained with the nodes:
In the methane and ethylene nodes, the output is incomplete: some of the quantum description of the states is missing. The extra data were discussed and it was agreed that they can be added by extending the dictionaries of those nodes; no changes are needed to the VAMDC standards. C. Wenger and R. Surleau will work on the dictionaries, with help from the VAMDC Tiger-team where necessary.
The S&MPO node fails for some queries. Inspection of the error messages and the service logs shows that there is a problem with the underlying database: one of the views is incorrectly defined. This seems to need a change to the database schema rather than to the node software and Y-A Ba will arrange this with Y. Babikov; it was not possible to fix the database during the workshop due to lack of access.


The VAMDC presentations
Talks relevant to VAMDC were presented on Tuesday afternoon.

G. Rixon gave a general introduction to VAMDC with a status report and statement of plans for VAMDC period 3. This included an announcement of the forthcoming beta-test, with an invitation to the meeting delegates to get involved in that test.
S. Mikhailenko described S&MPO, with particular reference to the local web-UI for that database, but also covering the VAMDC connection. Y-A Ba described in more detail the VAMDC installation for S&MPO.
L. Rothman described the recent and forthcoming changes to HITRAN. This talk was an excellent, worked example of the benefits of VAMDC.
M. Rotger described the preparation of data for the ethylene node of VAMDC.
C. Wenger described the methane node of VAMDC.

Summary meeting
At the close of the conference, the delegates involves with VAMDC gathered briefly to confirm status. The following points were brought up:
The node representatives confirmed that they were able to proceed with deployments and knew who to ask for further information.
It was confirmed that new nodes can choose freely between the Python/Django and Java versions of the node software.
It was confirmed that the case-by-case approach is now standard for describing molecules, allowing easy extension of the format to new situations. The description of line broadening was noted to be handled in a similar manner. The question was raised of “normal modes” describing the quantum mechanics of bands rather than single states; this is relevant to HITRAN. L. Rothman is to discuss with C. Hill how these modes are expressed in XSAMS.
M. Rotger and V. Tyuterev offered client software for visualization of data to be made VAMDC-compatible. The software needs to be adapted to read XSAMS and also made more portable. It was agreed that VAMDC could offer advice in this work.

Registry

The registry holds the metadata describing the databases and nodes. It allows the client software, especially the web portal, to find the nodes and to use them appropriately. The registry software provides a web UI used by VAMDC sites to register the nodes and a web service used by the client software to extract metadata. End users do not need to deal directly with the registry.

September 2011: Level-2 release = The registry for the level-2 release is separate from the registries for other releases and the registry used for development of the system. Its contents are not expected to change significantly after release. The registry is at http://registry.vamdc.eu/registry-level2/. Its use by data providers and authors of client software is described in the VAMDC standards. Users querying for VAMDC data with a web browser should use the web portal (see link below) rather than the direct link to the registry in this paragraph.

October 2011:

Web portal

September 2011: Level-2 release = There is just one portal in the level-2 release (c.f. the level-1 release where a primary and secondary portal were included); it is at http://portal.vamdc.eu/vamdc-portal-level-2/.

October 2011:

Node and publishing software

The software for creating a VAMDC node is on the VAMDC web-site at http://vamdc.eu/software/. The version numbers of the software reflect the version of the VAMDC standards. Hence, v11.05-r1 supports the 2011.05 standards and is the first revision of the software in that edition of the system. The documentation for creating a node is on the same page.

September 2011 = Level-2 release = v11.05-r1

October 2011:

Training materials

These are available on the VAMDC web-site at http://vamdc.eu/vamdc-infrastructure/.

-- MarieliseDubernet - 17 Oct 2011