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Register a new userSpecification of an extensible and portable file format for electronic structure and crystallographic data
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In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed within the European Network of Excellence NANOQUANTA, focusing on first-principles calculations of materials and nanosystems. It might be used by other software as well, and is described here in detail. The format relies on the NetCDF binary input/output library, already used in many different scientific communities, that provides flexibility as well as portability accross languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.
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The IAU Commission 4 Working Group on Standardizing Access to Ephemerides recommends the use of the Spacecraft and Planet Kernel (SPK) format as a standard format for the position ephemerides of planets and other natural solar system bodies, and the use of the Planetary Constants Kernel (PCK) format for the orientation of these bodies. It further recommends that other supporting data be stored in a text PCK. These formats were developed for use by the SPICE Toolkit by the Navigation and Ancillary Information Facility of NASAs Jet Propulsion Laboratory (JPL). The CALCEPH library developed by the Institut de mecanique celeste de calcul des ephemerides (IMCCE) is also able to make use of these files. High accuracy ephemerides available in files conforming to the SPK and PCK formats include: the Development Ephemerides (DE) from JPL, Integrateur Numerique Planetaire de lObservatoire de Paris (INPOP) from IMCCE, and the Ephemerides Planets and the Moon (EPM), developed by the Institute for Applied Astronomy (IAA). The bulk of this report is a description of the portion of PCK and SPK formats required for these ephemerides. New SPK and PCK data types, both called Type 20: Chebyshev (Velocity Only), have been added. Other changes to the specification are (i) a new object identification number for coordinate time ephemerides and (ii) a set of three new data types that use the TCB rather than the TDB time scale for the ephemerides, but are otherwise identical to their T
Background: With the ever increasing use of computational models in the biosciences, the need to share models and reproduce the results of published studies efficiently and easily is becoming more important. To this end, various standards have been proposed that can be used to describe models, simulations, data or other essential information in a consistent fashion. These constitute various separate components required to reproduce a given published scientific result. Results: We describe the Open Modeling EXchange format (OMEX). Together with the use of other standard formats from the Computational Modeling in Biology Network (COMBINE), OMEX is the basis of the COMBINE Archive, a single file that supports the exchange of all the information necessary for a modeling and simulation experiment in biology. An OMEX file is a ZIP container that includes a manifest file, listing the content of the archive, an optional metadata file adding information about the archive and its content, and the files describing the model. The content of a COMBINE Archive consists of files encoded in COMBINE standards whenever possible, but may include additional files defined by an Internet Media Type. Several tools that support the COMBINE Archive are available, either as independent libraries or embedded in modeling software. Conclusions: The COMBINE Archive facilitates the reproduction of modeling and simulation experiments in biology by embedding all the relevant information in one file. Having all the information stored and exchanged at once also helps in building activity logs and audit trails. We anticipate that the COMBINE Archive will become a significant help for modellers, as the domain moves to larger, more complex experiments such as multi-scale models of organs, digital organisms, and bioengineering.
Norm-conserving pseudopotentials are used by a significant number of electronic-structure packages, but the practical differences among codes in the handling of the associated data hinder their interoperability and make it difficult to compare their results. At the same time, existing formats lack provenance data, which makes it difficult to track and document computational workflows. To address these problems, we first propose a file format (PSML) that maps the basic concepts of the norm-conserving pseudopotential domain in a flexible form and supports the inclusion of provenance information and other important metadata. Second, we provide a software library (libPSML) that can be used by electronic structure codes to transparently extract the information in the file and adapt it to their own data structures, or to create converters for other formats. Support for the new file format has been already implemented in several pseudopotential generator programs (including ATOM and ONCVPSP), and the library has been linked with Siesta and Abinit, allowing them to work with the same pseudopotential operator (with the same local part and fully non-local projectors) thus easing the comparison of their results for the structural and electronic properties, as shown for several example systems. This methodology can be easily transferred to any other package that uses norm-conserving pseudopotentials, and offers a proof-of-concept for a general approach to interoperability.
Lab::Measurement is a framework for test and measurement automatization using Perl 5. While primarily developed with applications in mesoscopic physics in mind, it is widely adaptable. Internally, a layer model is implemented. Communication protocols such as IEEE 488, USB Test & Measurement, or, e.g., VXI-11 are addressed by the connection layer. The wide range of supported connection backends enables unique cross-platform portability. At the instrument layer, objects correspond to equipment connected to the measurement PC (e.g., voltage sources, magnet power supplies, multimeters, etc.). The high-level sweep layer automates the creation of measurement loops, with simultaneous plotting and data logging. An extensive unit testing framework is used to verify functionality even without connected equipment. Lab::Measurement is distributed as free and open source software.
Multimodal biosignal acquisition is facilitated by recently introduced software solutions such as LabStreaming Layer (LSL) and its associated data format XDF (Extensible Data Format). However, there are no stand-alone applications that can visualize multimodal time series stored in XDF files. We extended SigViewer, an open source cross-platform Qt C++ application with the capability of loading, resampling, annotating, and visualizing signals stored in XDF files and successfully applied the tool for post-hoc visual verification of the accuracy of a system that aims to predict the phase of alpha oscillations within the electroencephalogram in real-time.
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