Source
The data being published should have an indication of its source, i.e. the software
package that created the data such as Gamess, NWChem, PSI4, etc. The version of
these software packages should also be indicated. In the example above, the data
came from Release 9 of HyperChem.
For archival purposes, it is also possible to add the text that constitutes the input
file for the calculation as well as the text of the output file. The publication data may
have been extracted by parsing the output file or directly from the software package.
In any event, the input and output file (if present) constitute additional archival data
about the calculation that can be recovered later, if so desired.
Tags and Flags
Finally, the publication can indicate a set of arbitrary tags that can apply to the
publication and provide an additional way to search for a set of publications. These
tags are independent of searches based on SPARQL and are up to the authors to create.
They may or may not be commonly used depending upon the preference of users.
A set of allowed values for flags is used to characterize publications. These are:
Status
• Preliminary
• Draft
• Final.
Fig. 3 The molecularPublication section of a CSX file
10
B. Wang et al.
The data being published should have an indication of its source, i.e. the software
package that created the data such as Gamess, NWChem, PSI4, etc. The version of
these software packages should also be indicated. In the example above, the data
came from Release 9 of HyperChem.
For archival purposes, it is also possible to add the text that constitutes the input
file for the calculation as well as the text of the output file. The publication data may
have been extracted by parsing the output file or directly from the software package.
In any event, the input and output file (if present) constitute additional archival data
about the calculation that can be recovered later, if so desired.
Tags and Flags
Finally, the publication can indicate a set of arbitrary tags that can apply to the
publication and provide an additional way to search for a set of publications. These
tags are independent of searches based on SPARQL and are up to the authors to create.
They may or may not be commonly used depending upon the preference of users.
A set of allowed values for flags is used to characterize publications. These are:
Status
• Preliminary
• Draft
• Final.
Fig. 3 The molecularPublication section of a CSX file
10
B. Wang et al.