Resultado final Documents, reports (7) Professional project management In this deliverable we will support the developer and theoretical team with time and knowledge management methods to reduce development time and increase efficiency. In this way, we can ensure that the user requirements are met in time. Software licence Documentation of the licence In this deliverable we will provide a licence for all four use cases of the program including the one box academic usage, the cloud service usage, the SW only and the combined HW SW solution. Hardware and software performance tests Documentation and method of measurements This deliverable will clearly show that our software has two orders of magnitude overall speedup compared to our competitors in terms of accuracy. Testing by early adopters Documentation and method of measurements In this deliverable we will test the software in its working environment with the help of its early adopters. After this phase we can ensure that all constraints emerging from a typical workflow is eliminated. User manual Documentation In this deliverable we will provide a user manual which contains all the information for the users to use the program in every interface and use case. Project management and coordination Periodic and final reports D4.1.1 First annual periodic report (M12) D4.2.2. Second annual periodic report and final report (M29) Graphical User Interface User guide documentation In this deliverable we will provide an interface with the widely used graphical chemical program Avogadro. The user should submit calculations through a graphical interface and visualize the results at the same place. Websites, patent fillings, videos etc. (1) Dissemination, public demonstrations and web publicity Patent, conference and journal publications, website documentation D.4.3.1 - Initial press release (M1) D.4.3.2 - Final press release (M29) Demonstrators, pilots, prototypes (1) Functional testing Documentation and method of measurements In this deliverable we will provide results that clearly show that our program is capable of calculating docking information directly used by pharmaceutical researchers and companies. Other (1) Installer package setup User guide documentation for installation This deliverable will produce a solution for the user to easily install our program on the widest spectrum of hardware and operating systems in a “next, next, ok” fashion. Publicaciones Conference proceedings (1) BrianQC module for Q-Chem 5.0: GPU-cloud based, high angular momentum integrator Autores: István Ladjánszki, Ádám Rák, Gergely Kis, Gábor János Tornai, Zhengting Gan and György Cserey Publicado en: 2017 Editor: NVIDIA GPU Technology Conference Peer reviewed articles (1) Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU Autores: Tornai, Gabor Janos; Ladjanszki, Istvan; Rak, Adam; Kis, Gergely; Cserey, György Publicado en: Journal of Chemical Theory and Computation, submitted to the journal, 2018, Page(s) submitted to the journal, ISSN 1549-9618 Editor: American Chemical Society Buscando datos de OpenAIRE... Se ha producido un error en la búsqueda de datos de OpenAIRE No hay resultados disponibles
