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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Energy Northwest — Advanced Grid Interactive Load Efficiency (AGILE) : A Techno-economic Assessment

The Advanced Grid Interactive Load Efficiency project team, led by Energy Northwest, was awarded funding as part of the fourth round of the Clean Energy Fund program to investigate, co-create, and complete a preliminary design for grid-interactive efficient buildings (GEBs) for a number of schools served by Grays Harbor PUD. The project team has evaluated different combinations of systems at selected school buildings and the potential to respond to grid and customer needs, and develop a preliminary system technical design, including specifying desired GEB technology options, determining communication and electrical interface requirements, assessing control software sensor requirements, and interfacing with building management systems. PNNL led the techno-economic assessment efforts, leveraging its advanced modeling and analytical methods and tools developed for building-to-grid integration. This report documents the economic assessment for different GEB design options, encompassing an in-depth examination of use cases and value propositions, assumptions and inputs, models, methods, case studies, as well as key findings.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Model predictive control for integrated control of air-conditioning and mechanical ventilation, lighting and shading systems

Modern buildings are increasingly automated and often equipped with multiple building services (e.g., air-conditioning and mechanical ventilation (ACMV), dynamic shading, dimmable lighting). These systems are conventionally controlled individually without considering their interactions, affecting the building’s overall energy inefficiency and occupant comfort. A model predictive control (MPC) system that features a multi-objective MPC scheme to enable coordinated control of multiple building services for overall optimized energy efficiency, indoor thermal and visual comfort, as well as a hybrid model for predicting indoor visual comfort and lighting power is proposed. The MPC system was implemented in a test facility having two identical, side-by-side experimental cells to facilitate comparison with a building management system (BMS) employing conventional reactive feedback control. The MPC system coordinated the control of the ACMV, dynamic façade and automated dimmable lighting systems in one cell while the BMS controlled the building services in the other cell in a conventional manner. The MPC side achieved 15.1–20.7% electricity consumption reduction, as compared to the BMS side. Simultaneously, the MPC system improved indoor thermal comfort by maintaining the room within the comfortable range (-0.5 < predicted mean vote < 0.5) for 98.3% of the time, up from 91.8% of the time on the BMS side. Visual comfort, measured by indoor daylight glare probability (DGP) and horizontal illuminance level at work plane height, was maintained for the entire test period on the MPC side, improving from having visual comfort for 94.5% and 85.7% of the time, respectively, on the BMS side.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Precursor Analysis Report: Conti Ransomware Attack on the Health Service Executive of Ireland 2021

The Conti Ransomware Attack on the Health Service Executive (HSE) of Ireland 2021 Precursor Analysis Report leverages publicly available information about the attack and catalogs anomalous observables for each technique employed by the adversary. This analysis is based upon the methodology of the Cybersecurity for the Operational Technology Environment (CyOTE) program. The HSE provides public healthcare corporate services and operational services throughout Ireland, with critical functions including the acute national ambulance service, acute hospital service, and community healthcare service. On 14 May 2021, Conti ransomware encrypted 80 percent of the HSE’s Information Technology (IT) infrastructure across corporate, hospital, community, and electronic health record services. Conti is a ransomware-as-a-service operation that encrypts local files, uses double extortion against victims, and is facilitated by many intrusion tools. The attack forced the HSE to shut down its entire IT infrastructure to contain the ransomware, forcing employees to revert to pen and paper recordkeeping and leading to the cancellation of many appointments and procedures. The adversary also exfiltrated 700 GB of data, compromising the confidentiality of patients’ protected health information. Had the adversary targeted the COVID-19 cloud systems or operational technology assets, such as Internet of Medical Things medical devices or smart building management systems, the impact of the attack would almost certainly have been far more severe. Researchers and analysts identified 21 unique techniques (used in a sequence of 23 steps) likely utilized during the attack with a total of 1,185 observables using MITRE ATT&CK® for Industrial Control Systems. The CyOTE program assesses observables accompanying techniques used prior to the triggering event to identify opportunities to detect malicious activity. If observables accompanying the attack techniques are perceived and investigated prior to the triggering event, earlier comprehension of malicious activity can take place. Twenty-one of the identified techniques used during the attack on the HSE were precursors to the triggering event. Analysis identified 1,086 observables associated with these precursor techniques, 850 of which were assessed to have an increased likelihood of being perceived in the 57 days preceding the triggering event. The response and comprehension time could have been reduced if the observables had been identified earlier. The information gathered in this report contributes to a library of observables tied to a repository of artifacts, data sources, and technique detection references for practitioners and developers to support the comprehension of indicators of attack. Asset owners and operators can use these products if they experience similar observables or to prepare for comparable scenarios.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

A Commercial Building Plug Load Management System that Uses Internet of Things Technology to Automatically Identify Plugged-In Devices and Their Locations

Plug and process loads (PPLs) account for a large portion of U.S. commercial building energy use. There is a huge potential to reduce whole building consumption by targeting PPLs for energy savings measures or implementing some form of plug load management (PLM). Despite this potential, there has yet to be a widely adopted commercial PLM technology. This paper describes the Automatic Type and Location Identification System (ATLIS), a PLM system framework with automatic and dynamic load detection (ADLD). ADLD gives PLM systems the ability to automatically identify devices as they are plugged into the outlets of a building. The ATLIS framework takes advantage of smart, connected devices to identify device locations in a building, meter and control their power, and communicate this information to a central database. ATLIS includes five primary capabilities: location identification, communication, control, energy metering, and data storage. A laboratory proof of concept (PoC) demonstrated all but the energy metering capability, and these capabilities were validated using a series of system tests. The PoC was able to identify when a device was plugged into an outlet and the location of the device in the building. When a device was moved, the PoC's dashboard and database were automatically updated with the new location. The PoC implemented controls to devices from the system dashboard so that devices maintained correct schedules regardless of where they were plugged in within the building. ATLIS's primary technology application is improved PLM, but other applications include asset management, energy audits, and interoperability for grid-interactive efficient buildings. An ATLIS-based system could also be used to direct power to critical devices, such as ventilators, during a brownout or blackout. Such a framework is an opportunity to make PLM more widespread and reduce the amount of energy consumed by PPLs in current and future commercial buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Integration of a Smart Outlet-Based Plug Load Management System with a Building Automation System

The growth of and reliance on renewable energy necessitate a multi-pronged approach to achieve grid reliability and economics. As they represent a notable portion of U.S. energy consumption, commercial buildings must play an active role in this effort. Conserving energy and responding to grid conditions through demand flexibility can be achieved through the integration of major building systems. Integration of plug and process loads with lighting and heating, ventilation, and air conditioning systems maximizes the effectiveness of integrated building energy management. In this research, we demonstrate the integration of smart outlets into a building automation system. We cover the installation process as well as the architecture required for smart outlets to communicate data to the building automation system and to receive commands back. After recording power measurements for one week as a baseline, we configured the building automation system to turn the smart outlets on and off according to a set schedule. This resulted in energy savings of 66% during 1 week on 25 plug loads. This work demonstrates that grid-interactive efficient buildings are achievable through building system integration.

building automation system↗
DOE OSTI2020

Citizen-Led Community Innovation for Food Energy Water Nexus Resilience

Food-energy-water (FEW) resources are necessary for the function of multiple socio-natural systems. Understanding the synergies and trade-offs in the FEW nexus, and how these interconnections impact earth’s systems, is critical to ensure adequate access to these resources in the future; an essential component for achieving the Sustainable Development Goals (Scanlon et al., 2017). Although, over the last decade, the identification of FEW nexus complexities has increased at a global (IPCC, 2018; D’Orodico et al., 2018), national (Lant et al., 2019), and city scale (Rushforth and Ruddell, 2018), these findings are yet to be adequately translated into ‘on the ground’ action due a lack of technical and political capacity (Weitz et al., 2017). Specifically, local FEW systems have been overlooked in these analyses (Scanlon et al., 2017; Lant et al., 2019), thus leaving small and medium towns vulnerable due to a lack of data and inadequate FEW system management. Building on three years of field-tested FEW nexus research in the Ruddell Lab, we argue that participatory citizen science projects, such as our FEWSION for Community Resilience initiative, can bridge the data-policy gaps that exist within local FEW system management by: 1) providing last mile data on the FEW system, and 2) translating local data into evidence-based solutions at a grassroots level. Thus, we present a broadly applicable framework and call to action for local scale participatory citizen science to solve complex FEW nexus issues at a local, regional, and national scale.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Ultra-Low SWaP CO 2 Sensing for Demand Control Ventilation (Final Report)

In this project PARC and Energy ETC aimed to develop an ultra-low cost, size, weight, and power (SWaP) printed CO 2 sensor system for occupancy detection to enable Demand Control Ventilation (DCV) on a per-room basis. The CO 2 sensor technology is based on the temperature variation when CO 2 reversibly physisorbs to a highly conductive and high surface area sorbent surface, and is compatible with integration with PARC innovations in printed sensors and flexible electronics, for which PARC is a globally leading research center. The printed CO 2 sensor itself is designed to be compatible with PARC’s “peel-and-stick” platform of ultra-low power, low-cost, distributed sensors, and to facilitate real-time DCV based on overall indoor air quality (IAQ). Previously, PARC has developed flexible hybrid electronics (FHE) compatible materials to measure humidity, temperature, light, strain, and gases such as carbon monoxide, methane, ammonia, and hydrogen sulfide. Through this project, PARC developed FHE-compatible materials to measure CO 2 . Thus, with one <$15 FHE “peel-and-stick” based sensor node, a building management system (BMS) will be able to capture a complete picture of the indoor environment. This includes IAQ, light, temperature, and other comfort factors that impact building operations. Combined with optimized DCV, this low-cost sensor capability can be a key enabler of annual primary energy savings of ~ 0.3-0.4 Quad in commercial buildings while ensuring healthy IAQ. Energy ETC is a leader in supplier-agnostic BMS deployments and will design the commissioning and deployment procedures to maximize system interoperability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Tides on South Mill Apartment Complex

This dataset includes data from the building management system for a large multi-family rental property located in Tempe, Arizona. The name of this rental property is “Tides on South Mill” and it is owned by the FCP which is a real-estate investment company based in Maryland with a large portfolio of rental properties that spreads out throughout the U.S. FCP’s portfolio includes large multi-family housing and commercial buildings. The property is split into four quadrants. Each quadrant has roughly 130 apartments. The total floor area of each Quadrant is about 94,000 sq. ft. The campus of Solara spreads over 27 acres. The mechanical system consists of a 2-pipe system that runs chilled or hot water thru individual Fan Coil Units depending upon the season. The gas-fired boiler will supply hot water when seasonal change-over will take place. This dataset spans October to December 2021 and includes time-series measurements corresponding electricity meter data (Cooling Tower Fan, Pumps, Chillers,) with 1-minute resolution, chilled water temperature data and outside air data with 5-minute resolution etc. as CSV files. In addition to the measurements, a metadata .json file, and a .pdf dataset description file are also included.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

On-policy learning-based deep reinforcement learning assessment for building control efficiency and stability

Artificial intelligence technologies have emerged as a game changer not only in specific applications such as image recognition and machine translation but also in many scientific domains. In particular, as deep reinforcement learning (DRL) has shown great success in complex control problems, DRL-based control has been considered as a potential solution to efficiently control and manage building systems. However, broad assessment of DRL-based building control is still required to characterize their pros and cons in comparison with conventional building control methods (e.g., rule-based feedback controls). In this paper, we assessed DRL-based controls with on-policy learning-based algorithms and continuous control actions for cooling control of large office buildings in the summer season to minimize whole-building energy use and occupant discomfort. We compared DRL-based control methods with two baseline control methods: (1) a pre-determined schedule with supply temperature and static pressure setpoints, and (2) advanced reset method that adjusts setpoints based on heuristic rules, i.e., ASHRAE Guideline 36. We also tested the DRL algorithms to evaluate their performances in multiple climate locations. We found that DRL-based control methods outperformed the baseline control methods in terms of energy savings while maintaining a thermal comfort. DRL reduced energy use between ~4%–22% on average compared to the baseline methods, depending on climate location. We also evaluated DRL-based control in terms of control stability and showed that DRL-based methods should address the span of hardware lifetimes in practical operations.

control stability↗
DOE OSTI2023

Hardware Specification and Reference Design for the Low-Cost, Interoperable, User-Centric, Supervisory Controller Kit for Small and Medium Size Commercial Buildings

Commercial buildings are responsible for approximately 20 percent of the total United States energy consumption and greenhouse gas emissions. Over 85 percent of these buildings lack building automation systems to manage the various building systems they have. Many of these buildings are small (< 50,000 square feet), underserved, and use rooftop units (RTUs) for heating, ventilation, and air-conditioning needs. Because these buildings lack proper control systems, they have several operational deficiencies that lead to excess energy consumption. Studies have shown that managing the RTU’s heating and cooling setpoints, schedules, setbacks, and optimal start times can result in 20 to 25 percent reduction in electricity consumption in small and medium commercial buildings (SMBs). In addition, improving the demand flexibility of these buildings will result in additional cost savings for the building owner. To address the needs of the SMBs, the Department of Energy’s Building Technologies Office jointly funded Pacific Northwest National Laboratory (PNNL) and Oak Ridge National Laboratory (ORNL) to design, develop, test, and validate a low-cost, interoperable, user-centric, retrofit supervisory controller kit (SC-SMB) that can be used to continuously optimize energy consumption and deliver demand flexibility of SMBs, including all-electric buildings, and provide a means for maximizing decarbonization benefits. The team also includes industry partners Edo and Intellimation. Previously, the team drafted an SC-SMB system specification document (Goodman et al. 2023). This document describes a reference design of a low-cost supervisory control system for SMBs, including the various hardware components, software system, and an example implementation of the reference design. The final release of the reference design is planned for December 2025. Section 2.0 of the report documents the relevant building types that the SC-SMB system is suitable for. Section 3.0 documents the various hardware components, their function, cost, whether they are off-the-shelve, support standard communication, etc., and the software system. An example deployment in a 10,000-sf building with six rooftop units, a hot water heater, solar, and storage is described in Section 4.0. The planned next steps are described in Section 5.0, and references are listed in Section 6.0.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Design Requirements and Hardware Specification for the Low-Cost, Interoperable, User-Centric, Supervisory Controller Kit for Small and Medium Size Commercial Buildings

Commercial buildings are responsible for approximately 20 percent of the total United States energy consumption and greenhouse gas emissions. Over 85 percent of these buildings lack building automation systems to manage the various building systems they have. Many of these buildings are small (< 50,000 square feet), underserved, and use rooftop units (RTUs) for heating, ventilation, and air-conditioning needs. Because these buildings lack proper control systems, they have several operational deficiencies that lead to excess energy consumption. Studies have shown that managing the RTU’s heating and cooling setpoints, schedules, setbacks, and optimal start times can result in 20 to 25 percent reduction in electricity consumption in small and medium commercial buildings (SMBs). In addition, improving the demand flexibility of these buildings will result in additional cost savings for the building owner.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Design Requirements and Software Specification for the Autonomous Energy Management Software System for Small Commercial Buildings

Commercial buildings are responsible for approximately 20 percent of the total United States energy consumption and greenhouse gas emissions. Over 85 percent of these buildings lack building automation systems. Many of these buildings are small (<50,000 square feet), underserved, and use rooftop units for heating, ventilation, and air-conditioning needs. Because these buildings lack proper energy management systems, they have several operational deficiencies that lead to excess energy consumption. Studies have shown that managing the rooftop units heating and cooling set points, schedules, setbacks, and optimal start can result in 20 to 25 percent reduction in electricity consumption in small commercial buildings. In addition, improving demand flexibility of these buildings will result additional cost savings for the building owner. Therefore, the Department of Energy’s Building Technologies Office approved a project to address the needs for small commercial buildings. The project is led by Pacific Northwest National Laboratory (PNNL) with Intellimation LLC as the cooperative research and development agreement partner. The primary goal of the project is to develop and validate an autonomous energy management software (AEMS) system that will continuously optimize small commercial building operations by minimizing energy consumption and cost, while providing a solution for maximizing decarbonization benefits from electrification of buildings. The work will leverage the vast experience of PNNL research and development staff who have over two decades of experience in developing and successfully transferring software technologies to the private sector. This solution will be jointly developed with Intellimation, a company that plans to use it to scale their building energy efficiency (EE) and grid services offering. Widespread deployment of the AEMS system will improve the EE and demand flexibility of the building commercial building stock. It should also support cities and states in meeting their climate change mitigation goals. This document describes the various EE and grid service features of the AEMS system, infrastructure and data required to implement those features, and how the features should be automated. It also details how the various features will be tested and validated, including field validation. The document also details what flexibility the users have and how they will be able to leverage those capabilities exercise those. The intent is to create an AEMS system that would support scalable deployment, requires minimal configuration, and is easy to maintain over its expected lifespan. The initial alpha release of AEMS system is planned for March 2023, and the beta release is planned for the summer of 2023. The final release is planned for March 2024. Section 2 of the report documents the relevant building types that AEMS is suitable for. Section 3 documents EE features that will be supported. It will also include the data requirements, hardware requirements, implementation details, and how EE features will be tested and validated. Grid service features will be documented in section 4, including data requirements, hardware requirements, implementation details, and how the services will be tested and validated. Planned next steps are described in section 5.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Quantification of Load Flexibility in Residential Buildings Using Home Energy Management Systems

With increasing penetration of renewable energy resources, the flexibility of operating behind-the-meter (BTM) resources plays a key role in enhancing grid reliability and resilience. Residential buildings with home energy management systems (HEMS) can provide desired flexibility for the distribution system operator (DSO) while considering customer comfort and preferences. This paper discusses a methodology to quantify the flexibility of BTM resources of residential buildings using HEMS. First, we propose a model predictive control framework to formulate the flexibility band comprising nominal, upper, and lower demand profiles. Second, the paper proposes a dispatch method for HEMS to compute the control signals for each BTM resource (e.g., air conditioner, water heater, home battery system) upon receiving a flexibility service request from the DSO. The case study provides insight into the flexibility provided at the whole-home level with different user preferences and seasons. The results demonstrate that HEMS is capable of providing flexibility service at the request of the DSO while delivering primary services to the building occupants.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2024

An Empirical Validation of a Constrained Bin Packing Algorithm for a Home Energy Management System

The increasing number of intelligent electrical appliances and home energy management systems provide a big opportunity for demand response services from residential and small commercial buildings to the grid. Simultaneously, direct control of individual devices by utilities can cause communication bottlenecks, as well as coordination and privacy concerns. These challenges can be addressed by combining the constituent devices into a single house battery equivalent for the purposes of demand response, using Minkowski sum and a 2d bin packing problem. However, the well-studied traditional problems have not been tested in a real house, as implementation carries significant challenges of its own. We deploy the packing problem on residential devices in a controllable house. We report the barriers we found, such as charge forecast and scalability of the algorithm, and discuss our solutions. The study serves as an intermediate step between existing theoretical research and possible future steps, such as prototype deployments of systems that provide residential demand response.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Skewering the silos: using Brick to enable portable analytics, modeling and controls in buildings

Nearly all large commercial buildings have heating, ventilation and air conditioning (HVAC) systems, lighting systems, safety and other systems controlled by a computer—a dedicated server with a building energy management system (BMS). However, these BMSs are proprietary with each building’s assets (that is, fans, valves, pumps, and their setpoints) named and coded uniquely by the BMS vendor or engineer; building analytics and control algorithms are written specific to the assets and the building. Thus, any control updates or analytics to improve building performance—especially critical to reduce greenhouse emissions or improve load flexibility—are labor intensive and costly. The Brick schema was developed so the same analysis or control algorithms can work on a variety of buildings if each is digitally represented in a Brick data model. The goal of this project was to further the development of Brick to extend it beyond an academic project with demonstrated success in a small field study, to a practical choice for industrial and commercial stakeholders seeking to realize value from building data. To do this, we executed four objectives: (1) expand the Brick schema including its modeling capabilities and vocabulary, (2) develop tools for integrating Brick with existing digital technologies and representations in buildings, (3) develop an open-source analytics platform to facilitate use of Brick in delivering data value, and (4) demonstrate Brick-driven analytics and controls in real settings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Initial Findings from US Department of Energy’s Better Plants Virtual in-Plant Training on 50001 Ready

Manufacturing facilities use about 35% of the domestic energy in the United States every year. Implementing an effective energy management system (EnMS) is one of the most important approaches to improve energy efficiency. However, the implementation of EnMS is low for many countries (including the US) and even for energy-intensive sectors. The reasons for the low implementation rate of energy management systems had been investigated by multiple researchers, but very few studies have focused on the barriers and challenges of implementing ISO 50001-based energy management systems. To contribute to this understudied area, this paper discusses the implementation and outcomes of the first Better Plants 50001 Ready Virtual In-plant Training. This paper first provides an overview of 50001 Ready and the 50001 Ready Navigator Tool. Then, it provides details on this training event and its outcomes. Finally, it discusses findings from the responses to 40 live polling questions about the status of the 25 tasks of the 50001 Ready Navigator for participating companies, key components of the participating manufacturing companies’ energy management systems, and challenges and barriers that these companies are facing. The findings suggest that although many companies understood the importance of an effective energy management system, about half of them do not understand the required resources for building energy management systems, and most of them have only just begun establishing these systems and need more assistance and resources in multiple areas. More specifically, more assistance is necessary for the following: (1) improving corporate management’s understanding of the time and resources needed to build an EnMS as well as the benefits; (2) creating linear regression models for more accurate energy performance tracking; (3) understanding energy use, collecting and analyzing energy performance data; (4) optimizing equipment operational controls, and creating action plans.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Autonomous Energy Management Software System for Small Commercial Buildings in Support of Decarbonization (Abstract)

The primary goal for the project is to develop and validate an autonomous energy management software (AEMS) system that will continuously optimize small commercial building operations by minimizing energy consumption and cost, providing a solution for maximizing decarbonization benefits from electrification of buildings. The work will leverage vast experience of Pacific Northwest National Laboratory (PNNL) research and development staff who have over two decades of experience in developing and successfully transferring software technologies to the private sector. This solution will be jointly developed with Intellimation LLC who plans to use it to scale their building energy efficiency offering. The project plan will include collaboratively working with Intellimation to package a set of solutions into the AEMS system, validate and demonstrate their capability, and value proposition through field demonstrations. If the deployment of the AEMS system optimizes RTUs’ set points, schedules, setbacks and optimal start and results in energy consumption reduction of 20%, the technical potential savings is approximately 675 trillion Btus of site energy savings and 2,000 trillion Btus of source energy. It will also result in carbon reductions of approximately 2.4 MMTCO2 and contribute to the climate change mitigation plans of many cities and states across the United States. Additional cost savings and emissions reduction are possible from management of peak electricity demand. The primary outcome will be an AEMS system that can be deployed at scale on small commercial buildings to improve operating efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

LANL Contributions to pyiron: An integrated development environment for computational materials science

To support and accelerate the development of simulation protocols in atomistic modelling, we introduce an integrated development environment (IDE) for computational materials science called pyiron (http://pyiron.org). The pyiron IDE combines a web based source code editor, a job management system for build automation, and a hierarchical data management solution. The core components of the pyiron IDE are pyiron objects based on an abstract class, which links application structures such as atomistic structures, projects, jobs, simulation protocols and computing resources with persistent storage and an interactive user environment. The simulation protocols within the pyiron IDE are constructed using the Python programming language. To highlight key concepts of this tool as well as to demonstrate its ability to simplify the implementation and testing of simulation protocols we discuss two applications. In these examples we show how pyiron supports the whole life cycle of a typical simulation, seamlessly combines ab initio with empirical potential calculations, and how complex feedback loops can be implemented. While originally developed with focus on ab initio thermodynamics simulations, the concepts and implementation of pyiron are general thus allowing to employ it for a wide range of simulation topics.

Janssen, Jan↗