Search Results for "source code"
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Showing 66 open source projects for "source code"
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Cloud tools for web scraping and data extractionAutomate web data collection with cloud tools that handle anti-bot measures, browser rendering, and data transformation out of the box. Extract content from any website, push to vector databases for RAG workflows, or pipe directly into your apps via API. Schedule runs, set up webhooks, and connect to your existing stack. Free tier available, then scale as you need to.
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oxDNA
A code primarily aimed at DNA and RNA coarse-grained simulations
The oxDNA code has been moved to https://github.com/lorenzo-rovigatti/oxDNA, please go there for new releases. -
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KherveFitting
Fit X-ray Photoelectron Spectroscopy (XPS), XAS and Raman data
KherveFitting is a full featured XPS, XAS and Raman fitting software for Windows & macOS that is simple and easy to use. KherveFitting can open Excel files (.xlsx) or import/convert .vms, .avg, .kal, .spe (Thermo, Kratos, Specs, Scienta, Omicron, Phi) files into Excel format. 5 background types available: Tougaard, Shirley, Smart, Adaptive Smart. Various peak fitting models: Product and Sum of Gaussian and Lorentzian (GL & SGL), Voigt, Asymmetric Lorentzian (LA), Doniac-Sunjic (G*DS) and... -
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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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MacPHREEQC
macOS version of the USGS geochemical modeling code PHREEQC
The macOS version of PHREEQC, a program developed by the U.S. Geological Survey for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculations -
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SciEx
C++ code for object-oriented formulation of scientific experiments
Scientific experiments are formulated as objects in C++ code. The project provides header files and libraries. Particular emphasis is put on electrochemical experiments. -
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QTPN
Visualization, electronic structure and multicomponent calculations
C/C++ code with GUI, supported on QT library for handling of windows and OpenGL/GLU for display of graphics. It is capable of dealing with plotting, electronic structure calculation and multicomponent calculations. Current version reads XYZ and deMon output files. Displays image of geometry, atomic orbitals, molecular orbitals, density and Fukui functions in a few different formats. In situ SCF Hartree-Fock calculations available. -
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WavePacket (C++/Python)
Time-dependent simulation of open and closed quantum systems
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics... -
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ChemicalA
A small tool for chemists and chemistry amateurs
...I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX! -Tested with Kubuntu 18.04, 20.10, 22.04 -Tested with OpenSUSE Tumbleweed -Tested with Ubuntu 20.04, 22.04 -Tested with Linux Mint 20.1 (XFCE interface) -
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GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/ A first program call could look like this: GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out -
All-in-One Behavioral Health EHR SoftwareOpus is a comprehensive EHR, CRM, and RCM platform designed to streamline operations for behavioral health treatment centers, including addiction, mental health, and SUD (substance use disorder) clinics. The platform provides integrated tools for patient management, billing, scheduling, and telehealth services. Opus enhances efficiency with features like intelligent lead routing, insurance verification, automated tasks, and customizable forms. It also includes advanced reporting, AI-driven progress note generation, and seamless lab integrations. With a focus on flexibility and scalability, Opus is ideal for small to large multi-center organizations in the behavioral health space.
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JDFTx
Joint Density Functional Theory
JDFTx is a plane-wave density functional theory code designed for electronic structure theory development. One prominent unique capability is the treatment of solvated electronic systems using joint density functional theory. Please see http://jdftx.org for download and compile instructions, tutorials, documentation and citation information. -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for... -
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PUPIL (Program for User Package Interface and Linking), is a software environment that allows developers to link quickly and efficiently together multiple pieces of software in a fully automated multi-scale simulation. More specifically, it supports QM/MM MD simulations where the user might choose among any of the different MD engines and QM engines, which are connected to PUPIL as external programs through a tiny specific interface. One of the main advantages here is that the user can use...
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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...
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HostDesigner
General purpose de novo molecular design software
...Download includes User's Manual, HostDesigner 4.3 source code (in Fortran), data files, example input, HDViewer executables for MacOS, Linux, and Windows, and mengine source code (in C). HostDesigner was developed and posted by author Dr. Benjamin P Hay -
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dualword-chem
chemical viewer
chemical viewer written in C++ (Qt, RDKit) Source code: http://github.com/dualword/dualword-chem -
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A library for reading Mass Spectometry files. Reuse mzXML converter code but compile with gcc and Qt instead of MSVC. Some features have been added, e.g. UV scan reading
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Towhee is a Monte Carlo molecular simulation code originally designed for the prediction of fluid phase equilibria using atom-based force fields and the Gibbs ensemble with particular attention paid to algorithms addressing molecule conformation sampling.
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Fast and efficient 3D pharmacophore search developed by the Camacho Lab (http://smoothdock.ccbb.pitt.edu) at the University of Pittsburgh. Source code is available through the svn repository.
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Arduino Temperature Controller
Arduino Temperature Controller
This code allows an Arduino to work like a PID controller. It uses a MAX6675 with K type thermocouple to turn a heat source (hotplate), to maintain a constant temperature. This version uses a Adafruit SSD1306 OLED for visual output. 3 inputs are used, temp scale (C/F/K), target temperature up, and target temperature down. Those are simple momentary contact buttons to ground, on 3 analog pins. -
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qmol
A simple molecular weight calculator
...CH3(CH2)2OH) and get its molecular weight (60.0959 g/mol) and its elemental composition (C3H8O: C 59.96; H 13.42; O 26.62 %). See the features list below for more details or consult the wiki page: https://sourceforge.net/p/qmol/wiki/Home/. For Windows binary and source code see the files section: https://sourceforge.net/projects/qmol/files/ Binary packages (rpm/deb) for openSUSE Leap 15.2-42.2, xUbuntu 20.10-19.10, 17.04, Fedora 33, CentOS 8, Scientific Linux 7, and Debian 10.0-8.0 can be found at: http://download.opensuse.org/repositories/home:/lineinthesand/ -
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RMGDFT
Real Space Multigrid based electronic structure code.
News: active RMG development has moved to github https://github.com/RMGDFT News: V4.1.0 released on 09/29/2020 News: V4.0.0 released on 09/01/2020 with major updates. News: V3.0.0 released on 06/09/2018 with major updates. News: V2.2.2 released on 10/14/2017 with minor bug fixes. News: V2.2 with performance enhancements, bug fixes and new features released on 06/26/2017. Sources are available with binaries to follow soon. News: V2.1 with many improvements released on... -
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easy-dhpsf
GUI for fitting 3D single-molecule images using the double-helix PSF
This package of MATLAB routines with accompanying GUI allows scientific users to measure the 3D location of single molecules when using the double-helix point spread function (DH-PSF) widefield microscope. Version 2 also includes code that facilitates combining localization data from two spectral channels using a locally-weighted quadratic 3D registration function Features - Double-Gaussian estimator is calibrated via an axial scan of bright immobile fluorescent emitters (e.g. beads) -... -
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JSpecView Project
Spectroscopy Viewer
The JSpecView Project initially provided JAVA applets for the display of JCAMP-DX and AnIML/CML spectral files. The source and binary files are available via the Code (sourceforge SVN) and Files menu options. See the WIKI pages (Hosted Apps) for more detail. Beginning September 2018 all code changes are being handled via the Jmol Sourceforge page. The codes has been fully merged and JSmol the JavaScript/HTML5 version of Jmol now includes the non-Java version of JSpecView. -
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MCTDHTools
A library to easily analyse output of the Heidelberg MCTDH code
This project aims to provide a set of routines to easily read in and manipulate the output of the Heidelberg MCTDH code. The goal is to enable a new user to quickly get started with writing custom analysis programs. Also, it should enable more experienced users (== us) to write small, clean, and testable analysis programs, something that seems incompatible with the Fortran-77 code of the Heidelberg MCTDH package. -
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published...
