Search Results for "state-thread"

FreeEOS is a Fortran library for calculating the equation of state using an efficient free-energy minimization technique that is suitable for physical conditions in stellar interiors.

...Phys. 113, 6070 (2000)). The program allows users to calculate the solvation free energy to arbitrary solvents, including inhomogeneous systems, and can run in cooperation with state-of-art molecular simulation software, such as LAMMPS, GROMACS and/or AMBER.

...With a very easy-to-use GUI, anyone is now able to quickly set up and perform large scale dynamical and complex engineering physics simulations, with coupled fluid flow, heat transfer, structural mechanics, chemical transport, and electromagnetics effects, without having to learn complex programming. In addition to built-in CAD and pre/post-processing, automatic mesh generation, and multi-physics solvers, FEATool also seamlessly integrates the state-of-the-art OpenFOAM [1], SU2, and FEniCS CFD and FEA solvers. Moreover, native itegration with MATLAB and Python allows advanced simulation scripts and programmatic use cases such as in AI and machine learning [2]. [1]: https://www.featool.com/Easy-to-Use-OpenFOAM-GUI/ [2]: https://featool.com/model-showcase/2024-11-12-CFD-and-Flow-Prediction-Based-on-Deep-Learning

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...

Basic features: 1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file; 2. Elastic-constants using stress-strain or energy-strain methods; 3. Equation-of-state fitting; 4. Suggested k-paths for a given crystal structure; 5. Optical adsorption coefficient; 6. Band structure unfolding; 7. Fermi surface; 8. Density-of-states and band-structure; 9. Charge/spin density, Charge density difference; 10. Vacuum level and work function; 11. Wave-function analysis; 12. Molecular-dynamics analysis; 13. ...

NESSIE is a modern first-principle calculation software that can adequately address the need for ever-higher levels of numerical accuracy and high-performance in large-scale electronic structure simulations, as well as pioneer the fundamental study of quantum many-body effects in a large number of emerging nanomaterials. NESSIE is an electronic structure code that uses a real-space FEM discretization and domain-decomposition (DD) to perform all-electron ground-state DFT and real-time excited-state TDDFT calculations. The code is written to take advantage of multilevel parallelisms of the FEAST eigenvalue solver to target systems containing many distributed-memory compute nodes. The real space mesh is generated using the software tetgen.

PySCeS is the Python Simulator of Cellular Systems. For a network of coupled reactions it does a stoichiometric matrix analysis, calculates the time course and steady state, and does a complete control analysis.

ParaFEM is an open source platform for parallel finite element analysis. The source code and philosophy are documented in the text book Smith, Griffiths and Margetts, "Programming the Finite Element Method", 5th Edition, Wiley, 2014. The software is written in modern Fortran and uses MPI for message passing.

Development of new data assimilation techniques for ocean models

We've moved to https://github.com/tjod/gMol/wiki gMol is an interactive visualization system used to display and manipulate 3-dimensional models of scientific data, such as molecular structures and surfaces. It contains both OpenGL and web browser widgets that enable flexible user interfaces.

Educational software for studying quantum mechanics. This is the 3rd incarnation of QUANTX software created for Physics Department of Novosibirsk State University. The first version of this software was used in 1985-1991, and the second one was in use since 1991 till 2011. This 3rd version should be useful for universities of Russia and CIS. Translation into English is underway.

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

A state-of-the-art full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably.

pyPulsar is a program for simulation and fitting of solid-state NMR spectra. It provides scripting facilities using Python. (This project was not developed for a long time: It will be soon moved in a new project currently developed)

PFMD performs a Molecular Dynamics simulation of some polarizable fluids at the liquid state by means of a dissociable potential. Supported molecules are H2O (water) and MX3, where M is a metal among Al, Fe, or Ga and X is a halogen among Cl, Br, or I.

OpenWD is a scientific project to develop state-of-the-art models of white dwarf stars, to draw upon the collective expertise of astronomers around the world, and to facilitate comparisons between evolutionary and pulsational studies of white dwarf stars

The Department of Physics at Fort Hays State University (FHSU) in collatoration with the Air Force Research Laboratory (AFRL) is in the process of developing software to accurately model the effects of high power laser energy with complex dielectric medi