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In order to analyze the think aloud data we coded to find the usability problems, and in order to support the data that we collected through think aloud, we used eye tracking data, which we analyzed by the means of scan-path analysis and heat maps. We used a grounded theory approach in order to uncover the theoretical framework in our data. Our research focused on the collection and analysis of data through the means of think aloud testing and eye tracking. Throughout this project we focused on the usability of and Virtual NanoLab. semester Supervisor: Anne HattingДў Internship at QuantumWise Aalborg University Copenhagen 24 November characters pagesДЈ Abstract QuantumWise is the leading company in nano-scale simulation software. 1 Internship at QuantumWise A Usability Study of and Virtual NanoLab 2015 Member 1: Falko Weigert Petersen Member 2: Line Ebdrup Thomsen Member 3: Cathja WindbГ¦k Lind Master Degree on Human Centered Informatics 9.

#Quantumwise photo code#

This is what the Electronic Structure Library (ESL) has been doing since 2014, with a wiki, a data-exchange standard, refactoring code of global interest into integrated modules, and regularly organizing workshops, within a wider movement lead by the European eXtreme Data and Computing Initiative. Relevant quality metrics ('TRLs' and вЂњSRLsвЂќ), to provide businesses with useful information. Creating long-lasting synergies between developers to reach a вЂњcritical massвЂќ of component contributors.

#Quantumwise photo how to#

How to use and integrate already published libraries into existing projects. A common and consistent code development infrastructure/education in terms of compilation, installation, testing and documentation. This requires an efficient coordination between various elements:

#Quantumwise photo software#

They are thus not able to commit a large fraction of their time to software development.ДЄn effort to allow code developers to make use of, and develop, shared components is needed. Both issues are mainly governed by the exposure of the libraries and the availability of library core developers, which are typically researchers pressured by publication deliverables and fund-raising burdens. Secondly, existing codes will benefit from libraries by adopting their use. Libraries are being developed but require an ongoing commitment from the community with respect to sharing the maintenance and development effort. In the Electronic Structure community, two issues are emerging. Indeed, well-established libraries can have a huge impact on multiple scientific communities at once. On the other hand, adoption of common libraries ensures the immediate propagation of improvements within the respective libraryвЂ™s field of research and ensures codes are up-to-date with much less effort. Additionally, there are multiple challenges in adopting new libraries which have their roots in a variety of issues: installation, data structures, physical units and parallelism - all of which are code-dependent. Integration of these libraries, however, requires a significant initial effort that is often sacrificed for new developments that often not even reach the mainstream branch of the code. High-quality standardized libraries are not only a highly challenging effort lying at the hands of the library developers, they also open possibilities for codes to take advantage of a standard way to access commonly used algorithms. These topics have been extensively and publicly discussed between developers of various projects including ABINIT, ASE, ATK, BigDFT, CASTEP, FHI-aims, GPAW, Octopus, Quantum Espresso, SIESTA, and SPR-KKR. This paradigm shift requires library developers to have a hybrid developer profile where the scientific and computational skill set becomes equally important.

Developers of large electronic structure codes are trying to relieve some complexity by transitioning standardized algorithms into separate libraries. Electronic structure software complexity is consequently also increasing, requiring a larger effort on code maintenance. The evolutionary pressure on electronic structure software development is greatly increasing, due to the emergence of new paradigms, new kinds of users, new processes, and new tools.