Search Results for "data 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.

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.

Rocstar is a multiphysics simulation application designed to do fluid-structure interaction (FSI) across moving, reacting interfaces. Rocstar couples multiple domain-specific simulation packages and disparately discretized domains and provides several simulation-supporting services including conservative and accurate data transfer, surface propagation, and parallel I/O. Rocstar is MPI parallel and routinely executes large simulations on massively parallel platforms.

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

CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published...

NanoCap is a generic application for the construction of low energy fullerene and capped nanotube structures. It provides an ideal tool to accompany the study of finite carbon molecules using computer simulation. The implementation involves a standalone application which includes a GUI and allows for dynamic visual inspection through 3D rendering. In addition, the NanoCap core libraries can be used in custom Python scripts that enabled the user to produce structures in bulk or to include the...

...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. ...

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.

IFEFFIT is a library and set of interactive programs for the analysis of x-ray absorption fine-structure (XAFS) data. IFEFFIT combines state-of-the-art analysis algorithms with graphical display of XAFS data, and general data manipulation. It can be

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

An easy way for single crystal structure analysis. Graphical software for single crystal structure refinement. CRYSTALBUILDER uses SHELXL-97 software for the refinement and makes directly possible the molecular structure visualization.

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).