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bagel

Brilliantly Advanced General Electronic-structure Library

bagel_manual

BAGEL's Users Manual

banpei

Anomaly detection library based on singular spectrum transformation(sst)

bash-build

Compilation of libraries and applications made easy

bash-course

Material for the advanced bash scripting course at Heidelberg University

bash-dft-tools

Collection of bash scripts for use with quantum chemistry programs and SLURM based compute systems. Most of the scripts are for use with Gaussian but some simple scripts for ORCA have also been included.

basis-set-optimization

Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

basis_opt-p

generate GTO basis sets using polynomial expansion.scripted in python to worked with PSI4.

basis_set_exchange

A repository for quantum chemistry basis sets

basis_set_exchange-historical

Historical basis set data

basis_set_exchange-xmlconvert

Conversion from BSE XML to new JSON format

basis_set_format_converter

This is a web application/ onilne tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.

basis_set_tools

Python tools for quantum chemical calculations

basis_sets

Here you can find all my published basis sets

basisopt

Basis set optimization library for quantum chemistry

basissetconversiontools

Basis set conversion tools.

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

bdf-manual

Documentation of BDF quantum chemistry program package

be-a-professional-programmer

成为专业程序员路上用到的各种优秀资料、神器及框架

beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

benchmark-hs13l

A benchmark set for large (up to 266 atoms) supramolecular complexes with heavy main group elements

benchmark-lnci16

A benchmark set for non-covalent interaction energies of very large structures (up to 2000 atoms)

betago

BetaGo: AlphaGo for the masses, live on github.

bfd-ecp

BFD pseudopotentials and basis sets

bibi

An e-commerce fullstack solution for Flask 出口电商全栈解决方案

bigdata

NJU Master Course **Big Data Mining and Analysis**

bimt

Brain-Inspired Modular Training (BIMT), a method for making neural networks more modular and interpretable.

binaries

Binaries file for CPUs and GPUs

biobb_cp2k

birdseye

Quick, convenient, expression-centric, graphical Python debugger using the AST