Related papers: eminus -- Pythonic electronic structure theory
NIMS-OS (NIMS Orchestration System) is a Python library created to realize a closed loop of robotic experiments and artificial intelligence (AI) without human intervention for automated materials exploration. It uses various combinations of…
FEniCS Mechanics is a Python package to facilitate computational mechanics simulations. The Python library dolfin, from the FEniCS Project, is used to formulate and numerically solve the problem in variational form. The general balance laws…
Epically Powerful is an open-source robotics infrastructure that streamlines the underlying framework of wearable robotic systems - managing communication protocols, clocking, actuator commands, visualization, sensor data acquisition, data…
Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toru\'n. The package provides an efficient and reliable platform…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Since Lorenz's seminal work on a simplified weather model, the numerical analysis of nonlinear dynamical systems has become one of the main subjects of research in physics. Despite of that, there remains a need for accessible, efficient,…
The eT program is an open source electronic structure package with emphasis on coupled cluster and multilevel methods. It includes efficient spin adapted implementations of ground and excited singlet states, as well as equation of motion…
relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and…
We present TUNA, an open-source quantum chemistry program specifically designed for atoms and diatomic molecules. Within this narrow molecular domain, a broad and consistent set of electronic structure methods and calculation types is…
We present the first public release of ShapePipe, an open-source and modular weak-lensing measurement, analysis, and validation pipeline written in Python. We describe the design of the software and justify the choices made. We provide a…
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic, i.e., regardless of how modular its internal structure may…
The Institute for Solid State Physics (ISSP) at The University of Tokyo has been carrying out a software development project named ``the Project for Advancement of Software Usability in Materials Science (PASUMS)". Since the launch of…
Electrospinning is a versatile nanofabrication technique whose outcomes emerge from a complex, high-dimensional interplay between solution properties, processing parameters, and environmental conditions. Optimizing this parameter space for…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
Trusted execution environments (TEEs) are being used in all the devices from embedded sensors to cloud servers and encompass a range of cost, power constraints, and security threat model choices. On the other hand, each of the current…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
FluidDyn is a project to foster open-science and open-source in the fluid dynamics community. It is thought of as a research project to channel open-source dynamics, methods and tools to do science. We propose a set of Python packages…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…
Single flux quantum (SFQ) based circuits are the subject of renewed attention due to their high speed and their very high energy efficiency. However, the need of cryogenic temperature, the complex physics of Josephson junctions and the lack…
Structural equation modelling (SEM) is a multivariate statistical technique for estimating complex relationships between observed and latent variables. Although numerous SEM packages exist, each of them has limitations. Some packages are…