Search Results for "python package managers"
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Showing 132 open source projects for "python package managers"
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NumPy
The fundamental package for scientific computing with Python
Fast and versatile, the NumPy vectorization, indexing, and broadcasting concepts are the de-facto standards of array computing today. NumPy offers comprehensive mathematical functions, random number generators, linear algebra routines, Fourier transforms, and more. NumPy supports a wide range of hardware and computing platforms, and plays well with distributed, GPU, and sparse array libraries. The core of NumPy is well-optimized C code. Enjoy the flexibility of Python with the speed of compiled... -
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PaperQA2
High accuracy RAG for answering questions from scientific documents
PaperQA2 is a package for doing high-accuracy retrieval augmented generation (RAG) on PDFs or text files, with a focus on the scientific literature. See our recent 2024 paper to see examples of PaperQA2's superhuman performance in scientific tasks like question answering, summarization, and contradiction detection. In this example we take a folder of research paper PDFs, magically get their metadata - including citation counts and a retraction check, then parse and cache PDFs into a full-text... -
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OrdinaryDiffEq.jl
High performance ordinary differential equation (ODE)
This is a suite for numerically solving differential equations written in Julia and available for use in Julia, Python, and R. The purpose of this package is to supply efficient Julia implementations of solvers for various differential equations. The well-optimized DifferentialEquations solvers benchmark as some of the fastest implementations, using classic algorithms and ones from recent research that routinely outperform the “standard” C/Fortran methods, and include algorithms optimized... -
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statsmodels
Statsmodels, statistical modeling and econometrics in Python
statsmodels is a Python module that provides classes and functions for the estimation of many different statistical models, as well as for conducting statistical tests, and statistical data exploration. An extensive list of result statistics are available for each estimator. The results are tested against existing statistical packages to ensure that they are correct. The package is released under the open source Modified BSD (3-clause) license. Generalized linear models with support for all... -
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Astropy
Repository for the Astropy core package
The Astropy Project is a community effort to develop a common core package for Astronomy in Python and foster an ecosystem of interoperable astronomy packages. Astropy is a Python library for use in astronomy. Learn Astropy provides a portal to all of the Astropy educational material through a single dynamically searchable web page. It allows you to filter tutorials by keywords, search for filters, and make search queries in tutorials and documentation simultaneously. The Anaconda Python... -
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iCn3D
Web-based protein structure viewer and analysis tool
"I see in 3D" (iCn3D) Structure Viewer is not only a web-based 3D viewer, but also a structure analysis tool interactively or in the batch mode using NodeJS scripts based on the npm package icn3d. iCn3D synchronizes the display of 3D structure, 2D interaction, and 1D sequences and annotations. Users' custom displays can be saved in a short URL or a PNG image. The complete package of iCn3D including Three.js and jQuery is in the directory "dist" after you get the source code with the "Code... -
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Cookiecutter Data Science
Project structure for doing and sharing data science work
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work. When we think about data analysis, we often think just about the resulting reports, insights, or visualizations. While these end products are generally the main event, it's easy to focus on making the products look nice and ignore the quality of the code that generates them. Because these end products are created programmatically, code quality is still important! And we're not talking... -
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BQSKit
Berkeley Quantum Synthesis Toolkit
The Berkeley Quantum Synthesis Toolkit (BQSKit) [bis • kit] is a powerful and portable quantum compiler framework. It can be used with ease to compile quantum programs to efficient physical circuits for any QPU. A standard workflow utilizing BQSKit consists of loading a program into the framework, modeling the target QPU, compiling the program, and exporting the resulting circuit. -
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Q-CTRL Open Controls
Q-CTRL Open Controls
Q-CTRL Open Controls is an open-source Python package that makes it easy to create and deploy established error-robust quantum control protocols from the open literature. The aim of the package is to be the most comprehensive library of published and tested quantum control techniques developed by the community, with easy-to-use export functions allowing users to deploy these controls on. -
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OpenFermion
The electronic structure package for quantum computers
OpenFermion is an open source library for compiling and analyzing quantum algorithms to simulate fermionic systems, including quantum chemistry. Among other functionalities, this version features data structures and tools for obtaining and manipulating representations of fermionic and qubit Hamiltonians. For more information, see our release paper. Currently, OpenFermion is tested on Mac, Windows, and Linux. We recommend using Mac or Linux because the electronic structure plugins are only... -
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DifferentialEquations.jl
Multi-language suite for high-performance solvers of equations
This is a suite for numerically solving differential equations written in Julia and available for use in Julia, Python, and R. The purpose of this package is to supply efficient Julia implementations of solvers for various differential equations. The well-optimized DifferentialEquations solvers benchmark as some of the fastest implementations, using classic algorithms and ones from recent research which routinely outperform the “standard” C/Fortran methods, and include algorithms optimized... -
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PyTorch Geometric Temporal
Spatiotemporal Signal Processing with Neural Machine Learning Models
... management domains. Finally, you can also create your own datasets. The package interfaces well with Pytorch Lightning which allows training on CPUs, single and multiple GPUs out-of-the-box. PyTorch Geometric Temporal makes implementing Dynamic and Temporal Graph Neural Networks quite easy - see the accompanying tutorial. Head over to our documentation to find out more about installation, creation of datasets and a full list of implemented methods and available datasets. -
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WinPython
Portable Scientific Python 2/3 32/64bit Distribution for Windows
WinPython is a free open-source portable distribution of the Python programming language for Windows XP/7/8, designed for scientists, supporting both 32bit and 64bit versions of Python 2 and Python 3. Since September 2014, Developpement has moved to https://winpython.github.io/ -
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WaveTrain (Python)
Quantum dynamics of chain-like systems using tensor train formats
WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only (with or without periodic boundary conditions). This Python package is centered around tensor train (TT, or matrix product) representations of quantum-mechanical Hamiltonian operators and (stationary or time-evolving) state vectors. WaveTrain builds on the Python tensor train toolbox scikit_tt, which provides efficient construction methods, storage schemes... -
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DWSIM - Open Source Process Simulator
Simulate chemical processes using advanced thermodynamic models
DWSIM is an open source, CAPE-OPEN compliant chemical process simulator for Windows, Linux and macOS systems. Written in VB.NET and C#, DWSIM features a comprehensive set of unit operations, advanced thermodynamic models, support for reacting systems, petroleum characterization tools and a fully-featured graphical interface. DWSIM Pro is a commercial sibling of DWSIM built on top of open-source software. It offers extended features, comes with private support, and is accessible in the... -
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Python Laboratory Operations Toolkit
many useful snippets for using python in a laboratory
A toolkit of Python software useful in a laboratory data acquisition and analysis environment. Includes support for such protocols as VXI-11 (and its extension, LXI), Vernier LabPro (now very old), and National Instruments DSTP (now very old). Also includes data analysis and modelling tidbits. Python3 updates are on the way in the very near future for the biggest packages. the vxi11 package is fully up-to-date, although see the blog post about python 3.13 -
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Simulation of Urban MObility
SUMO is a microscopic, multi-modal traffic simulation.
SUMO is an open source, highly portable, microscopic and continuous traffic simulation package designed to handle large networks. It allows for intermodal simulation including pedestrians and comes with a large set of tools for scenario creation. The code and the issue tracker can be found at https://github.com/eclipse-sumo/sumo/ The documentation can be found at https://sumo.dlr.de/docs/ -
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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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TexGen is a geometric textile modelling software package to be used for obtaining engineering properties of woven textiles and textile composites. Citing TexGen We would be grateful if you could acknowledge use of TexGen where appropriate and suggest using one of the following references: L P Brown and A C Long. "Modelling the geometry of textile reinforcements for composites: TexGen", Chapter 8 in "Composite reinforcements for optimum performance (Second Edition)", ed. P Boisse...
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Chemical Trajectory Analyzer
A software package for processing and analyzing chemical trajectories
ChemTraYzer creates reaction models from molecular dynamics simulations. It's available as open software (MIT license). Please find a full description @ https://www.ltt.rwth-aachen.de/cms/LTT/Forschung/Forschung-am-LTT/Model-Based-Fuel-Design/Aktuelle-Projekte/~kqbf/ChemTraYzer/lidx/1 M.Döntgen, M.-D.Przybylski-Freund, L.C.Kröger, W.A.Kopp, A.E.Ismail, K.Leonhard, "Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics... -
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Euler Math Toolbox
Numerical and Symbolic Math Tool
Euler is a powerful all-in-one numerical software and includes Maxima for seamless symbolic computations. Euler supports Latex for math display, Povray for photo-realistic 3D scenes, Python, Matplotlib and C for scripting, and contains a full programming language. Features include libraries for numerical algorithms, optimization, plotting in 2D and 3D, graphics export, a complete help system, tutorials and examples. Euler runs in Windows natively, or in Linux via Wine. It is completely free... -
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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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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 : http://alamode.readthedocs.io/en... -
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SPPAS
SPPAS - the automatic annotation and analyses of speech
SPPAS is a scientific computer software package written and maintained by Brigitte Bigi of the Laboratoire Parole et Langage, in Aix-en-Provence, France. Available for free, with open source code, there is simply no other package for linguists to simple use in the automatic annotations of speech, the analyses of any kind of annotated data and the conversion of annotated files. SPPAS is able to produce automatically speech annotations from a recorded speech sound and its orthographic... -
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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...