Search Results for "calculation"
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Showing 56 open source projects for "calculation"
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Handcalcs
Python library for converting Python calculations into rendered latex
Handcalcs is a Python library that auto-renders calculation code in Jupyter notebooks or LaTeX documents with step-by-step symbolic substitution, giving output a “handwritten” feel. It supports cell magics and auto-LaTeX generation via configurable output options. -
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GromacsProSuite
Graphical User Interface for Gromacs
This tool is an integrated graphical interface that simplifies molecular dynamics simulations using Gromacs. It provides a structured, tab-based environment to set up, execute, and analyze simulations data without complex command-line operations. The software automates tasks such as topology generation, solvation, ion addition, minimization, equilibration, and production runs while executing GROMACS commands in the background. Built-in monitoring tracks CPU, RAM, and disk usage to ensure... -
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relax
Molecular dynamics by NMR data analysis
The software package 'relax' is designed for the study of molecular dynamics through the analysis of experimental NMR data. Organic molecules, proteins, RNA, DNA, sugars, and other biomolecules are all supported. It supports exponential curve fitting for the calculation of the R1 and R2 relaxation rates, calculation of the NOE, reduced spectral density mapping, the Lipari and Szabo model-free analysis, study of domain motions via the N-state model and frame order dynamics theories using anisotropic NMR parameters such as RDCs and PCSs, the investigation of stereochemistry in dynamic ensembles, and the analysis of relaxation dispersion data. -
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ANYstructure
GUI based steel structure calculation and optimization tool.
GUI based steel optimization tool for naval architects and structural engineers. Calculate and optimize the following: Minimum plate thickness (DNV/DNVGL-OS-C101) Minimum section modulus of stiffener/plate (DNVGL-OS-C101) Minimum shear area (DNVGL-OS-C101) Buckling (DNVGL-RP-C201) Fatigue for plate/stiffener connection (DNVGL-RP-C203) Compartments (tank pressures) are created automatically. Pressures on external hull (or any other generic location) is defined by specifying... -
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DimCE
Tool for evaluating an energy sharing project in Wallonia.
DIMCE was created out of a desire to give everyone a tool for assessing the profitability of a shared energy project. DIMCE enables a detailed analysis of a collective energy project, making it possible to evaluate its relevance. It can simulate photovoltaic, wind, and cogeneration/anaerobic digestion production. -
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H9A
H9A counts how many times a digit appears in any range, instantly.
H9A is an installable Python package that counts how many times a given digit appears in a range of numbers (by default: the digit 9 between 1 and 100). It provides both a h9a command-line tool and an importable library, and it prints each step of the calculation — the per-place counts and the combined total — as styled, colorized output. It is built with rich for console formatting, pyfiglet for an ASCII-art banner, and Pillow for optional terminal-style screenshots. -
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MzDOCK - Multiple Ligand Docking Tool
MzDOCK is A Virtual Screening Tool For Drug Discovery Research
- Molecular Docking Virtual Screening Tool To Aid In Drug Discovery Research. - Published in Wiley, Journal of Computational Chemistry . Link: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.27390 - Developed with Synchronized functioning of Python and Batch scripts -Integerated With Pymol-open-source for visualizing interaction (PSE file) generated from MzDOCK - Integrated with Molecule Drawing Tool - JSME Editor - If you are facing any issues or for queries . Contact us -... -
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xrayutilities
a package with useful scripts for X-ray diffraction physicists
xrayutilities is a python package used to analyze x-ray diffraction data. It can support with performing diffraction experiments and used for common steps in the data analysis. It can read experimental data from several data formats (spec, edf, xrdml, ...); convert them to reciprocal space for arbitrary goniometer geometries and different detector systems (point, linear as well as area detectors); for further processing the data can be gridded (transformed to a regular grid). More... -
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HCalculator
HCalculator - Professional Hydraulic Calculator
PROFESSIONAL HYDRAULIC CALCULATIONS A reliable engineering application created for designers, mechanics, and machine technicians. Perform precise technical calculations instantly, completely securely, and without ads. -
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Code_TYMPAN
Open source software calculating industrial noise in the environment
...It allows dealing with 3D realistic geometries and has a convenient Human Machine Interface to help engineers to build 3D models and to achieve analysis needed in environmental noise studies. Code_TYMPAN™ allows developing your own calculation method from basic components and geometrical solvers. It includes a solver based on ISO 9613 extended to industrial applications. In 4.2.x version, a Python API allows advanced users to build and solve models programmatically. By this mean, developers have the capability of building new tools with acoustic features with high productivity. ... -
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GluCat: Clifford algebra templates
Calculation with Clifford algebras: C++ library and Python module
GluCat is a generic library of C++ templates that implement universal Clifford algebras over the field of real numbers. The PyClical extension module for Python gives users an easy Python scripting interface for calculations in Clifford algebras. The name PyClical is an homage to Pertti Lounesto's CLICAL. -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation :... -
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Funi
Python script for calculation of deflection of elastic ropes.
This software implements the equations of the catenary curves, in adimensional formulation. The theory is applicable only to elastic ropes with uniform section. Any number of hanged masses or hangers may be input. The schema may be imported and exported. The graphics of deflections and tensions are shown with reference to X coordinate, while the graphic of stretches is shown with reference to the curvilinear coordinate. The solution is found by iteration, by mean of Scipy Minimize... -
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Liquid rocket engine parameter solver
This is the liquid rocket engine parameter solver Alpha release 1.
This is the liquid rocket engine parameter solver Alpha release 1 which is the first version for this project. This first version will help to find thrust values by giving some values to the system -
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. This task is achieved through a set of Python scripts. Our code is freely available throughout the academic community with the ambition to be used, to be supplemented by others, and become an indispensable tool for optimum utilization of quantum chemical calculation results. -
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Sezioni
Python tool for section property evaluation and stress calculation
This software is a basic tool for section property evaluation and stress calculation, written in python. The section can be imported or input by points and then can be modified moved, rotated etc.. Area and section inertia can be exported. Loads can be applied (multiple load cases can be imported) and the related stresses are calculated by mean of De Saint Venant formulas. Results are plot with selectable color maps. -
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This application is intended to be a tool for easy, almost automatic, creation and calculation of gear transmission finite element models. It consists of a geometry and mesh generator based on GMSH and a finite element model based on GETFEM++.
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CS-NPSA
Nonpolar Surface Area from Continuum Solvation
The Continuum Solvation Nonpolar Surface Area (CS-NPSA) package is a general purpose program suite for defining and computing nonpolar surface areas based on continuum solvation models. It is based on the classification of individual surface elements representing the solvent accessible surface used for the description of the polarized charge density elements in the CS models. -
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SUM Calculator
Portable bundle for Windows
This is a PORTABLE app bundle for WINDOWS. No installation required! (Uncompressed size is about 60Mb because of required libraries for all Windows versions from XP to 10. The application is incomparably small.) Unzip, run sumcalc.exe. That's it! You can put the folder wherever you want, except system folders with permissions (e.g. Program Files), and create a shortcut if needed. Cross-platform source and... -
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Open Drug Discovery Toolkit (ODDT)
Modular and comprehensive toolkit for use in cheminformatics
...Most important and handy property of Molecule in ODDT are Numpy dictionaries containing most properties of supplied molecule. Some of them are straightforward, other require some calculation, ie. atom features. Dictionaries are provided for major entities of molecules. -
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QMForge reads output from various quantum mechanical calculations and provides tools for analyzing these results. Specifically, population (Mulliken and C-squared), fragment, and charge decomposition analyses are available. See https://qmforge.net for more info.
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TI2BioP allows mainly the calculation of topological indices (spectral moments) derived from inferred and artificial 2D structures of DNA, RNA and proteins being possible to carry out a structure-function correlation irrespective of sequence alignments. TI2BioP version 3.0 is a python platform with a graphical interface designed for Windows, Linux and Mac OS.
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Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.
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This is a Python-based efficient implementation of several semantic similarity measures. The target is to enable fast and easy calculation of similarity between proteins and genes using the Gene Ontology (GO).
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This is an implementation of post-process phonon analyzer, which calculates crystal phonon properties from input information calculated by external codes, e.g., first-principles calculation code.
