Search Results for "open-shell" - Page 7
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Showing 2179 open source projects for "open-shell"
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Mantid Project (www.mantidproject.org)
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itom
itom - an Open Source Measurement, Automation and Evaluation Software
itom is an open source software suite for operating measurement systems, laboratory automation and data evaluation. One main application of itom is the development and operation of sensor and measurement system for instance in a laboratory environment. Therefore, the software has to be able to communicate with a wide range of different hardware systems, such as cameras or actuators and should provide a diversified and as complete as possible set of evaluation and data processing methods. ... -
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WordCount
Count frequency of single, 2-word and 3-word clusters in a text
The program can read a text file and count the occurrences of single words and clusters of 2 and 3 words. The resulting list will be sorted in descending order (highest frequency on top). -
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GNNPCSAFT Web App
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT Web App is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. More info on github repository. -
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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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ASALI
ASALI is an open-source code for chemical engineers
Do you work with chemical reactors? Are you curious about them? ASALI is the open-source code that you are looking for. Chemical reactor models, transport/thermodynamic properties of gases, equilibrium calculations. ASALI couples all these features with an user friendly graphical interface. Modeling chemical reactors has never been so easy. -
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jif3d
3D Joint Inversion Framework
jif3d is a framework for joint inversion of different types of geophysical data in 3D. It currently comprises forward solvers for first arrival traveltimes, scalar and tensor gravity data, magnetics, magnetotellurics, electrical resistivity tomography and surface waves.The framework is flexible in terms of the coupling approach between the different datasets. At the moment cross-gradient coupling, variation of information and deterministic parameter relationships are implemented. Other... -
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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 and... -
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GNNPCSAFT Chat
Chatbot with GNNPCSAFT
The GNNPCSAFT Chat is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, you can chat with LLM models (Gemini or Ollama) with GNNPCSAFT tools, allowing you to ask questions about the PC-SAFT parameters of various compounds, predict thermodynamic properties, and get insights into the... -
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ANUGA is a software implementation of a hydrodynamic model which is specifically designed to model wetting and drying processes. ANUGA is a joint development project between Geoscience Australia (GA) and the Australian National University (ANU). ANUGA is now being developed on github at https://github.com/anuga-community/anuga_core For information on ANUGA please go to http://anuga.anu.edu.au The ANUGA project is described on http://en.wikipedia.org/wiki/ANUGA_Hydro
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CircuiTikZ Generator
This software is a tool for designing electronic circuits using LaTeX.
This software is a tool for designing electronic circuits using LaTeX. With an intuitive graphical interface, you can create complex circuits quickly and easily, while the LaTeX code generator translates your designs into code compatible with the LaTeX circuitikz library. -
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BKWSimX
Planung & Simulation kleiner PV-Anlagen
BKWSimX ist eine kostenlose Simulationssoftware zur Planung und Wirtschaftlichkeitsbewertung steckerfertiger PV-Anlagen – ideal für Balkonkraftwerke mit oder ohne Speicher. Die Software erlaubt es, reale Standortdaten, Hardwarekomponenten und individuelle Lastprofile zu kombinieren, um den Eigenverbrauch, Jahresertrag und die Amortisation exakt zu berechnen. Die Benutzeroberfläche ist intuitiv gestaltet und erlaubt u. a. die Simulation mehrerer PV-Generatoren mit eigener Ausrichtung und... -
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Advanced Trigonometry Calculator
Precision Trigonometry: Advanced Calculator for Complex Math
Advanced Trigonometry Calculator is equipped with a user-friendly interface that allows for easy input of problems and instant computation. Professionals such as engineers who need to perform advanced trigonometric calculations in their work will find this tool extremely useful. ATC Online Alpha: https://advantrigoncalc.sourceforge.io/atc/ More info by clicking below: https://advantrigoncalc.sourceforge.io/ Advanced Trigonometry Calculator was only and always only developed by... -
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A python-based system to diagnosis and make weather maps (wxmap) of numerical weather prediction models using the Grid Analysis and Display System (GrADS) from opengrads.org
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GNNPCSAFT
Smart Thermodynamic Modeling with Graph Neural Networks
The GNNPCSAFT app is an implementation of our project that focuses on using Graph Neural Networks (GNN) to estimate the pure-component parameters of the Equation of State PC-SAFT. We developed this app so the scientific community can access the model's results easily. In this app, the estimated pure-component parameters can be used to calculate thermodynamic properties and compare them with experimental data from the ThermoML Archive. To install the GNNPCSAFT app, download the... -
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LibrePLM
LibrePLM integrates CAD editors in Odoo / LibrERP
...Added new tool GetNodeID to help you asking activation code. Have more info : https://sourceforge.net/p/libreplm/wiki/Home Odoo is a product of Odoo SA world class leader in Open Source ERP system. Visit: http://www.odoo.com LibreERP and LibrePLM are products of Codebeex srl. Visit: http://www.codebeex.com Download Free Trial Client. Need support, customizations, more? Ask to: info@codebeex.com -
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minfx
Minfx optimisation library
The minfx project is a Python package for numerical optimisation, being a large collection of standard minimisation algorithms. The name minfx is simply a shortening of the mathematical expression min f(x). -
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Uranie
Uranie is CEA's uncertainty analysis platform, based on ROOT
Uranie is a sensitivity and uncertainty analysis plateform based on the ROOT framework (http://root.cern.ch) . It is developed at CEA, the French Atomic Energy Commission (http://www.cea.fr). It provides various tools for: - data analysis - sampling - statistical modeling - optimisation - sensitivity analysis - uncertainty analysis - running code on high performance computers - etc. Thanks to ROOT, it is easily scriptable in CINT (c++ like syntax) and Python. Is is... -
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# CSV Splitter Uma ferramenta para dividir arquivos CSV em múltiplos arquivos com base na quantidade de registros especificada, mantendo a integridade dos dados e permitindo configurações de charset, separador e formatação. Ideal para lidar com grandes arquivos CSV que precisam ser fragmentados para melhor manuseio e processamento. ## Funcionalidades - **Divisão de CSV**: Divide o arquivo original em múltiplos arquivos CSV, com o número de registros por arquivo definido pelo...
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...Code is parallelized and runs on laptops, desktops and clusters. The code precision is adjustable, it is fast and uses little memory. CFIE is used for closed surfaces, and EFIE for open PEC surfaces. Can function on GMSH, GiD and ANSYS meshes.
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FractalRenderingApp
Lightweight app for visualization of Mandelbrot and Julia set
Source code is available on https://github.com/MarkoLeskovar/FractalRenderingApp -
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Open, free and extensible plataform for developing robotics projects
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Sorting-Visualizer
A GUI sorting visualizer desktop application
A GUI sorting visualizer desktop application that helps to visualize various sorting algorithms interactively. Visualizer the sorting algorithms like Bubble sort, Insertion sort, Selection sort, Gnome sort, Shaker sort and Odd even sort. Change the bar color and background by customizing. Increase or decrease speed of animation to visualize the sorting process. Download now! -
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NZMATH
Python Calculator on Number Theory, three-birds-one learning material
NZMATH is a Python calculator on number theory. It is freely available and distributed under the BSD license. All programs are written only by Python so that you can easily see their algorithmic number theory. You can get NZMATH with a single command: % python -m pip install -U nzmath Here % is the command line prompt of Windows or Unix/macOS. This release contains several program corrections and additions obtained by writing a programming "notebook" of the book 'Lectures on... -
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ThanCad is a 2dimensional cad, with limited 3d support and raster inclusion capability and emphasis in engineering. It is being written in Python and since it uses the Tkinter library, it is platform independent.
