Search Results for "module"
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Showing 16 open source projects for "module"
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ERmod
Approximate solvation free energy calculator
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. -
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CAMPARI
Software for molecular simulations and trajectory analysis
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... -
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libSUFR
A library containing Some Useful Fortran Routines
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... -
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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.
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BigQuery Studio provides a single, unified interface for all data practitioners of various coding skills to simplify analytics workflows from data ingestion and preparation to data exploration and visualization to ML model creation and use. It also allows you to use simple SQL to access Vertex AI foundational models directly inside BigQuery for text processing tasks, such as sentiment analysis, entity extraction, and many more without having to deal with specialized models.
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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.
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This site hosts the source code for C++ version of the Broker for SBW, NOM module, advanced simulation suite, analysis applications and model editors.
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erf
error function and related functions in pure standard Fortran 2008
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. -
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The GPU-BH tree solver is a FLASH4 module to calculate the gravitational potential using a CUDA device.
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Ichnaea
Performance Timing Tools
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... -
For minor company expenses, you might utilize a spend management solution or track everything in spreadsheets. For everything more, you'll need Precoro. We help companies achieve procurement excellence and budget efficiency by building transparent, predictable, automated spending workflows.
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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.
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Famms is a Python module for applying the method of manufactured solutions (MMS) to PDE simulators written in C/C++, Fortran, and Python.
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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.
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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...
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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.
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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.
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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.
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