The purpose of this software and data is to enable reproduction and facilitate extension of the computational results associated with the following referenceDeJaco, R. F.; Majikes, J. M.; Liddle, J. A.; Kearsley, A. J. Binding, Brightness, or Noise? Extracting Temperature-dependent Properties of Dye Bound to DNA. Biophysical Journal, 2023, https://doi.org/10.1016/j.bpj.2023.03.002.The software and data can also be found at https://github.com/usnistgov/dye_dna_plates.

A python package to analyze ``lnPi`` data from Transition Matrix Monte Carlo(TMMC) simulation. The main output from TMMC simulations, ``lnPi``, provides a means to calculate a host of thermodynamicproperties. Moreover, if ``lnPi`` is calculated at a specific chemical potential, it can be reweighted to providethermodynamic information at a different chemical potential. The python package``tmmc-lnpy`` provides a wide array of routines to analyze ``lnPi`` data.

Polarized Resonant Soft X-ray scattering (P-RSoXS) has emerged as a powerful synchrotron-based tool to measure structure in complex, chemically heterogeneous systems. P-RSoXS combines principles of X-ray scattering and X-ray spectroscopy; this combination provides unique sensitivity to molecular orientation and chemical heterogeneity in soft materials such as polymers and biomaterials.

`analphipy` is a python package to calculate metrics for classical models for pair potentials. It provides a simple and extendable api for pair potentials creation. Several routines to calculate metrics are included in the package. The main features of `analphipy` are 1) Pre-defined spherically symmetric potentials. 2) Simple interface to extended to user defined pair potentials. 3) Routines to calculate Noro-Frenkel effective parameters. 4) Routines to calculate Jensen-Shannon divergence.

This repository contains scripts and supporting information for a set of demonstrations related to the 2022 AM-Bench challenge series.In particular, the data used in this demonstration comes from the 2018 AM-Bench challenge documented at https://www.nist.gov/ambench/amb2018-02-description.The script queries the AM-Bench 2018 repository located at https://ambench.nist.gov/, then processes the returned XML-based results, does some image processing, and generates plots of melt pool dep

Image Processing in Python for 3D image stacks, or imppy3d, is a softwarerepository comprising mostly Python scripts that simplify post-processing and3D shape characterization of grayscale image stacks, otherwise known asvolume-based images, 3D images, or voxel models. imppy3d was originally createdfor post-processing image stacks generated from X-ray computed tomographymeasurements. However, imppy3d also contains a functions to aid inpost-processing general 2D/3D images.Python was chosen for this library because of it is a productive, easy-to-uselanguage.

Abstract (from the manuscript): High cycle fatigue life of laser-powder bed fusion (L-PBF) parts depends on several factors; as-built surfaces, when present, are a particular concern. This work measures as-built L-PBF surfaces with X-ray computed tomography, and uses rotating beam fatigue (RBF) testing to measure high cycle fatigue life. Surfaces with different, but consistent, characteristics are achieved by build in vertical specimens and changing only the number of contour passes.

The development of large residual elastic strains and stresses during laser powder-bed fusion (LPBF) additive manufacturing is one of the most significant barriers to widespread adoption. Accurate modeling of these strains and stresses is broadly recognized as an effective tool for mitigating these challenges, but rigorous validation data are needed. This data publication includes measurement data from diffraction-based characterizations of residual elastic strains in as-built (not heat treated) artifacts manufactured as part the the 2018 Additive Manufacturing Benchmark Series (AM Bench).

The main goal of `pyproject2conda` is to provide a means to keep all basicdependency information, for both `pip` based and `conda` based environments, in`pyproject.toml`. I often use a mix of pip and conda when developing packages,and in my everyday workflow. Some packages just aren't available on both. The application provides a simple comment based syntax to add information to dependencies when creating `environment.yaml`. This package is actively used by the author, but is still very much a work inprogress.

This data repository provides a central location for a body of work using one build of nickel-based alloy 718 (IN718) material and resulted in three different studies. The IN718 parts were manufactured by laser powder bed fusion using a range of laser energy densities (manipulation of processing variables) and orientations with respect to the build direction. The influence of processing variables on resulting grain structures, pore structures, and mechanical properties were studied in the as-built (not heat treated) condition.