Search Results for "structure"

Object-oriented crystallographic library and program, for the analysis of Crystal structures from scattering experiments: optimized scattering computation, Graphical interface for structures and data, global optimization algorithms.

We are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model. CAMPARI is a joint package for performing and...

GridLAB-D is a new power system simulation tool that provides valuable information to users who design and operate electric power transmission and distribution systems, and to utilities that wish to take advantage of the latest smart grid technology. It incorporates advanced modeling techniques with high-performance algorithms to deliver the latest in end-use load modeling technology integrated with three-phase unbalanced power flow, and retail market systems. Historically, the inability...

Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem computational chemistry packages.

QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.

LaueTools is an open-source project for white beam Laue x-ray microdiffraction data analysis including tools in image processing, peaks searching & indexing, crystal structure solving (orientation & strain) and data & grain mapping visualisation. Python 3 Code and new features are now at: https://gitlab.esrf.fr/micha/lauetools

DISCUS is a set of programs to simulate the atomic structure of disordered materials and calculate experimental properties such as diffuse scattering or the atomic pair distribution function.

...This library aims at filling this gap, in particular considering discrete wavelet transform as described by Percival and Walden. This module started as translation of the wmtsa Matlab toolbox (http://www.atmos.washington.edu/~wmtsa/), so most naming conventions and most of the code structure follows their choices. The code uses a mix of python and cython for improved performance. The code reflects my needs and preferences, but contributions from others are welcome. The code has to some extent been tested, but bugs are to be expected.

Keywords: -simultaneously fit several SAXS and SANS data sets with polydisperse (Schultz-Zimm or Gaussian distribution f(R)) spherical core-shell-shell nanoparticles -analytical expressions are used for from factor F(Q) and its integral over f(R), no numerical integration required -absolute units -Mathematica is required via console (MathKernel) -Mathematica's local and global optimizers (simulated annealing, differential evolution, Nelder-Mead, ...) can be used -range for fit parameters and further constraints between fit parameters are possible -Monodisperse(!) hard sphere structure factor can be used, too -long computation times (depending on problem size and amount of constraints) from hours to a few days are possible -non-parallelized code

Nuclei is a software tool for the displaying of nuclear decay schemes and estimated energy spectra, the calculation of angular γ emission anisotropies, and the automated search for appropriate decay cascade properties. It uses the Evaluated Nuclear Structure Data Files (ENSDF). A description of Nuclei's functionality and results obtained using its search method was published in Nuclear Instruments and Methods in Physics Research, Section A: M. Nagl, et al., NIM A 726 (2013), 17-30 [doi:10.1016/j.nima.2013.05.045] ------------------------- © 2012-2013, Matthias Nagl, II. ...

pyanpha is a shell-based program, which applies the multi-wavelength anomalous diffraction technique to Surface Diffraction. It enables one to calculate the phases of the structure factors of crystal truncation rods when anomalous scatterers are present in the thin film. Functionality extends to standalone simulations. It was coined pyanpha which is an acronym for PYthon ANomalous PHAsing and it is written in python.

PySpline is a graphical, cross-platform program for processing X-ray absorption spectroscopy (XAS) and Extended X-ray absorption fine structure (EXAFS) data. It allows processing parameters to be adjusted and observe the effect on R-space data.

LabDiary is a program for managing laboratory experiments in a sophisticated way. It is very easy to use - you can link experiments logically with each other, associate files to an experiment and structure all your data.

Collection of scripts converting structure data files into different formats (e.g. CTRL to POSCAR).

The ESCL is a class library that can be used to develop electronic structure codes like those that are used in computational condensed matter physics. An object-oriented approach is suitable since real-world items like atoms and electrons are modeled.

a C++ template container implementation of k-dimensional space sorting based on the kd-tree data structure. THIS PROJECT HAS MOVED TO ALIOTH.DEBIAN.ORG

Refl2EXAFS is an utility for the analysis of extended x-ray absorption fine structure (EXAFS) data collected in total reflection mode (reflEXAFS).