Search Results for "module"

ERmod (Energy Representation Module) is a program to calculate the solvation free energy based on the energy representation method (J. Chem. 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.

libSUFR contains Some Useful Fortran Routines that I wrote for my own use, but that may also be useful for others. At the moment, it also "SUFRs" from the fact that Fortran module files are compiler-dependent...

...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 analyzing molecular simulations, in particular of systems of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics in seamless fashion. ...

The PDL module gives standard perl the ability to COMPACTLY store and SPEEDILY manipulate the large N-dimensional data sets that are the bread and butter of scientific computing.

The Open-source Pseudopotential Interface / Unification Module (OPIUM) allows to generate pseudopotentials in an interactive way, perform ghost checks, Kleinman-Bylander transformation, and output in many different pseudopotential file formats.

This site hosts the source code for C++ version of the Broker for SBW, NOM module, advanced simulation suite, analysis applications and model editors.

Fortran 2008 added 3 new intrinsic functions: erf, erfc, erfc_scaled. However, they take only real arguments. This package provides a BSD licensed Fortran 2008 module with erf(z), where z is a complex argument. The calculation is based on calculating w(z), the Faddeyeva (plasma dispersion) function. Two algorithms are implemented: TOMS 680 and 916, http://www.netlib.org/toms/. The simple test program calculates values in the Abramowitz, Stegun.

The GPU-BH tree solver is a FLASH4 module to calculate the gravitational potential using a CUDA device.

Ichnaea is a set of tools that aid in collecting and tracking parameters and timings for parallel applications. The Performance Modelling Timing Module, PMTM, is a library that wraps system timing calls to abstract these from code developers and aid portability. It also has functionality to store parameters and print those, along with the timing information to a comma separated variable file. The Performance Modelling Analysis Tool, PMAT, is coming soon. This is able to read in and store the outputs from PMTM and produce some graphs based on user-defined criteria. ...

This project provides a Fortran90 library and a python module for singular spectrum analyses such as PCA/EOF or MSSA. It is intended for people interested, for example, in analysing climate or financial variability.

...By using nesting tags, you can treat a complex input. This project provides you with three fortran modules ("parse", "hash" and "array") including source codes. Parse module depends on hash module and array module. If you want use array variables and/or hash variable in fortran, array module and hash module may help you. Operations such as push, pop and join are supported in array module, and operations such a insert lookup, delete, defined, deys are supported in hash module. These source codes are provided under 2-clause BSD license. ...

This is a Fortran Module that merges the performance of the computation of the Fortran with the power of a Python Package called Matplotlib plot the data computed by your fortran code. It allows you to divide you data into groups of datafiles and each group is stored on its own directory. It allows you to create different types of plotting files such as, PNG file for each datafile and PDF and MPEG files for each group of datafiles.

Famms is a Python module for applying the method of manufactured solutions (MMS) to PDE simulators written in C/C++, Fortran, and Python.

This project is for CUDA bindings in F95/2003 using the Fortran 2003 ISO_C_BINDINGS module. It is intended to give near native call syntax to the CUDA SDK in Fortran 2003. Currently, most Fortran compilers are supporting the ISO_C_BINDINGS module.

A complete OpenCascade based MESH framework.Note this is not the original SALOME SMESH project but an effort to create a standalone mesh framework based on the existing one from SALOME project, plus adding WIN32 compatibility.

foul - The Fortran Output Library. foul is a Fortran 90 library simplifying a variety of tasks related to program output.

Sandia National Laboratories’ (SNL) environmental assessment modeling tool helps optimize the design of MHK-turbine array layouts within ocean, tidal, and river systems to balance energy generation efficiency with environmental considerations. The new tool, SNL-EFDC, is an augmented version of US EPA’s Environmental Fluid Dynamics Code (EFDC) and includes; (1) a new module that simulates energy conversion (momentum withdrawal) by MHK turbine-like devices including commensurate changes in the turbulent kinetic energy and turbulent kinetic energy dissipation rate, (2) new, advanced sediment dynamics routines, and (3) augmented water quality modules. SNL-EFDC has been verified and validated against flume measurements of flow around sub-scale turbines and actuator disks.

Pydusa is a package for parallel programming using Python. It contains a module for doing MPI programming in Python. We have added parallel solver packages such as Parallel SuperLU for solving sparse linear systems.

This compact function parser module written in Fortran95 is intended for applications where a set of Fortran-style mathematical expressions is specified at runtime and is then evaluated for a large number of variable values.

A MEX-based Toolbox for MATLAB(R) for fast interpolation of 1D, 2D & 3D points, clouds and grids. It's a port of EZspline, a Fortran 90 module interface to the PSPLINE library from the National Transport Code Collaboration developed at the Princeton Plasma Physics Laboratory.