Related papers: The OpenKIM Processing Pipeline: A Cloud-Based Aut…
Reservoir simulations help the energy industry make better decisions by predicting how fluids like oil, gas, water, hydrogen, and carbon dioxide will flow underground. To keep these predictions accurate, engineers often need to update…
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…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
Enterprise LLM deployment faces a critical scalability challenge: organizations must optimize models systematically to scale AI initiatives within constrained compute budgets, yet the specialized expertise required for manual optimization…
Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and…
We describe the \texttt{Imeall} package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Within academia and industry, there has been a need for expansive simulation frameworks that include model-based simulation of sensors, mobile vehicles, and the environment around them. To this end, the modular, real-time, and open-source…
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
We introduce an open source software package UniversalQCompiler written in Mathematica that allows the decomposition of arbitrary quantum operations into a sequence of single-qubit rotations (with arbitrary rotation angles) and…
This paper introduces our Cyber-Physical Mobility Lab (CPM Lab). It is an open-source development environment for networked and autonomous vehicles with focus on networked decision-making, trajectory planning, and control. The CPM Lab hosts…
This paper presents catsim, the first package written in the Python language specialized in computerized adaptive tests and the logistical models of Item Response Theory. catsim provides functions for generating item and examinee…
The successful operation of tokamak experiments requires accurate documentation, tracking, and visualization of diagnostic instruments, particularly electrical probes. Traditionally, this metadata is maintained manually through handwritten…
With the growing popularity of Large Reasoning Models and their results in solving mathematical problems, it becomes crucial to measure their capabilities. We introduce a pipeline for both automatic and interactive verification as a more…
Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…
The reproducibility of computational pipelines is an expectation in biomedical science, particularly in critical domains like human health. In this context, reporting next generation genome sequencing methods used in precision medicine…
To reduce the carbon footprint of computing and stabilize electricity grids, there is an increasing focus on approaches that align the power usage of IT infrastructure with the availability of clean energy. Unfortunately, research on…
The widespread development and adoption of open-source software have built an ecosystem for open development and collaboration. In this ecosystem, individuals and organizations collaborate to create high-quality software that can be used by…