Search Results for "open-shell" - Page 4
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Showing 489 open source projects for "open-shell"
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FairChem
FAIR Chemistry's library of machine learning methods for chemistry
FAIRChem is a unified library for machine learning in chemistry and materials, consolidating data, pretrained models, demos, and application code into a single, versioned toolkit. Version 2 modernizes the stack with a cleaner core package and breaking changes relative to V1, focusing on simpler installs and a stable API surface for production and research. The centerpiece models (e.g., UMA variants) plug directly into the ASE ecosystem via a FAIRChem calculator, so users can run relaxations,... -
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Terraform Examples and Modules for GC
End-to-end modular samples and landing zones toolkit for Terraform
Terraform Examples and Modules for GC is a comprehensive infrastructure-as-code toolkit built on Terraform that enables organizations to design, deploy, and manage enterprise-grade Google Cloud environments using modular and reusable components. It provides a collection of end-to-end blueprints and composable modules that allow teams to implement standardized cloud architectures such as landing zones, networking configurations, and security frameworks. The project is designed to accelerate... -
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notebooker
Productionise & schedule your Jupyter Notebooks
Productionise and schedule your Jupyter Notebooks, just as interactively as you wrote them. Notebooker is a webapp which can execute and parametrise Jupyter Notebooks as soon as they have been committed to git. The results are stored in MongoDB and searchable via the web interface, essentially turning your Jupyter Notebook into a production-style web-based report in a few clicks. -
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xhtml2pdf
A library for converting HTML into PDFs using ReportLab
xhtml2pdf enables users to generate PDF documents from HTML content easily and with automated flow control such as pagination and keeping text together. The Python module can be used in any Python environment, including Django. The Command line tool is a stand-alone program that can be executed from the command line. -
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JC
CLI tool and python library
CLI tool and python library that converts the output of popular command-line tools and file types to JSON or Dictionaries. This allows piping of output to tools like jq and simplifying automation scripts. jc JSONifies the output of many CLI tools and file types for easier parsing in scripts. This allows further command-line processing of output with tools like jq or jello by piping commands. The JC parsers can also be used as python modules. In this case, the output will be a python... -
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borb
borb is a library for reading, creating and manipulating PDF files
borb is a library for creating and manipulating PDF files in python. borb is a pure python library to read, write, and manipulate PDF documents. It represents a PDF document as a JSON-like data structure of nested lists, dictionaries and primitives (numbers, string, booleans, etc) This is currently a one-man project, so the focus will always be to support those use-cases that are more common in favor of those that are rare. -
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pyTermTk
Python Terminal Toolkit - a Spiced Up TUI Library
pyTermTk is a Text-based user interface library (TUI). Evolved from the discontinued project pyCuT and inspired by a mix of Qt5, GTK, and tkinter API definition with a touch of personal interpretation. -
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py2many
Transpiler of Python to many other languages
Python is popular, and easy to program in, but it has poor runtime performance. We can fix that by transpiring a subset of the language into a more performant, statically typed language. A second benefit is security. Writing security-sensitive code in a low-level language like C is error-prone and could lead to privilege escalation. Specialized languages such as wuffs exist to address this use case. py2many can be a more general-purpose solution to the problem where you can verify the source... -
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PyExcelerate
Accelerated Excel XLSX Writing Library for Python 2/3
Accelerated Excel XLSX writing library for Python. PyExcelerate is a Python for writing Excel-compatible XLSX spreadsheet files, with an emphasis on speed. -
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Imagen - Pytorch
Implementation of Imagen, Google's Text-to-Image Neural Network
Implementation of Imagen, Google's Text-to-Image Neural Network that beats DALL-E2, in Pytorch. It is the new SOTA for text-to-image synthesis. Architecturally, it is actually much simpler than DALL-E2. It consists of a cascading DDPM conditioned on text embeddings from a large pre-trained T5 model (attention network). It also contains dynamic clipping for improved classifier-free guidance, noise level conditioning, and a memory-efficient unit design. It appears neither CLIP nor prior... -
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asyncpg
A fast PostgreSQL Database Client Library for Python/asyncio
asyncpg is a high-performance PostgreSQL client library designed for Python's asyncio framework. It offers a clean and efficient implementation of the PostgreSQL server binary protocol, enabling developers to execute database operations asynchronously. This approach allows for scalable and responsive applications that can handle numerous concurrent database connections. -
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Barfi
A Python visual Flow Based Programming library
A Python visual Flow-Based Programming library that integrates into your existing workflow. Barfi is a Flow-Based Programming environment that provides a graphical programming interface. It is integratable into your existing Python workflows. A schema is built using barfi.Blocks. Then the schema is executed with barfi.ComputeEngine. Each barfi.Block has some properties that enable the FBP and schema building. Firstly, each Block has Input and Output interfaces that link to other Blocks. Each... -
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BayesianOptimization
A Python implementation of global optimization with gaussian processes
BayesianOptimization is a Python library that helps find the maximum (or minimum) of expensive or unknown objective functions using Bayesian optimization. This technique is especially useful for hyperparameter tuning in machine learning, where evaluating the objective function is costly. The library provides an easy-to-use API for defining bounds and optimizing over parameter spaces using probabilistic models like Gaussian Processes. -
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Pottery
Redis for humans
Redis is awesome, but Redis commands are not always intuitive. Pottery is a Pythonic way to access Redis. If you know how to use Python dicts, then you already know how to use Pottery. Pottery is useful for accessing Redis more easily, and also for implementing microservice resilience patterns, and it has been battle-tested in production at scale. -
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Jupynium
Selenium-automated Jupyter Notebook that is synchronised with NeoVim
It's just like a markdown live preview, but it's Jupyter Notebook live preview. Jupynium uses Selenium to automate Jupyter Notebook, synchronizing everything you type on Neovim. Never leave Neovim. Switch tabs on the browser as you switch files on Neovim. Note that it doesn't sync from Notebook to Neovim so only modify from Neovim. -
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Graphene
GraphQL in Python Made Easy
Graphene is a Python library for building GraphQL APIs fast and easily, using a code-first approach. Instead of writing GraphQL Schema Definition Langauge (SDL), Python code is written to describe the data provided by your server. Graphene helps you use GraphQL effortlessly in Python, but what is GraphQL? GraphQL is a data query language developed internally by Facebook as an alternative to REST and ad-hoc webservice architectures. With Graphene you have all the tools you need to... -
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DGL
Python package built to ease deep learning on graph
Build your models with PyTorch, TensorFlow or Apache MXNet. Fast and memory-efficient message passing primitives for training Graph Neural Networks. Scale to giant graphs via multi-GPU acceleration and distributed training infrastructure. DGL empowers a variety of domain-specific projects including DGL-KE for learning large-scale knowledge graph embeddings, DGL-LifeSci for bioinformatics and cheminformatics, and many others. We are keen to bringing graphs closer to deep learning researchers.... -
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Emoji for Python
emoji terminal output for Python
Emoji for Python. This project was inspired by kyokomi. The entire set of Emoji codes as defined by the Unicode consortium is supported in addition to a bunch of aliases. By default, only the official list is enabled but doing emoji.emojize(language='alias') enables both the full list and aliases. By default, the language is English (language='en') but also supported languages are Spanish ('es'), Portuguese ('pt'), Italian ('it'), French ('fr'), German ('de'). The... -
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Stanza
Stanford NLP Python library for many human languages
Stanza is a collection of accurate and efficient tools for the linguistic analysis of many human languages. Starting from raw text to syntactic analysis and entity recognition, Stanza brings state-of-the-art NLP models to languages of your choosing. Stanza is a Python natural language analysis package. It contains tools, which can be used in a pipeline, to convert a string containing human language text into lists of sentences and words, to generate base forms of those words, their parts of... -
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Python colorlog
A colored formatter for the python logging module
Add colors to the output of Python's logging module. This library is over a decade old and supported a wide set of Python versions for most of its life, which has made it a difficult library to add new features to. colorlog 6 may break backward compatibility so that newer features can be added more easily, but may still not accept all changes or feature requests. colorlog 4 might accept essential bug fixes but should not be considered actively maintained and will not accept any major changes... -
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Otter-Grader
A Python and R autograding solution
Otter Grader is a light-weight, modular open-source autograder developed by the Data Science Education Program at UC Berkeley. It is designed to work with classes at any scale by abstracting away the autograding internals in a way that is compatible with any instructor's assignment distribution and collection pipeline. Otter supports local grading through parallel Docker containers, grading using the autograder platforms of 3rd party learning management systems (LMSs), the deployment of an Otter-managed grading virtual machine, and a client package that allows students to run public checks on their own machines. ... -
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Docker SDK for Python
A Python library for the Docker Engine API
A Python library for the Docker Engine API. It lets you do anything the docker command does, but from within Python apps, run containers, manage containers, manage Swarms, etc. The latest stable version is available on PyPI. Either add docker to your requirements.txt file or install with pip. To communicate with the Docker daemon, you first need to instantiate a client. The easiest way to do that is by calling the function from_env(). It can also be configured manually by instantiating a... -
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DeepSeed
Deep learning optimization library making distributed training easy
DeepSpeed is a deep learning optimization library that makes distributed training easy, efficient, and effective. DeepSpeed delivers extreme-scale model training for everyone, from data scientists training on massive supercomputers to those training on low-end clusters or even on a single GPU. Using current generation of GPU clusters with hundreds of devices, 3D parallelism of DeepSpeed can efficiently train deep learning models with trillions of parameters. With just a single GPU,... -
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Parsera
Lightweight library for scraping web-sites with LLMs
Scrape data from any website with only a link and column descriptions. Parsera is a tool designed to scrape web content, specifically handling poorly structured or messy websites. -
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Face Alignment
2D and 3D Face alignment library build using pytorch
Detect facial landmarks from Python using the world's most accurate face alignment network, capable of detecting points in both 2D and 3D coordinates. Build using FAN's state-of-the-art deep learning-based face alignment method. For numerical evaluations, it is highly recommended to use the lua version which uses identical models with the ones evaluated in the paper. More models will be added soon. By default, the package will use the SFD face detector. However, the users can alternatively...
