theochem/chemtools

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Language
Python
License
GNU General Publi...
Created over 5 years ago
Updated 7 months ago

theochem/chemtools

theochem

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A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

tinydft

A minimalistic atomic Density Functional Theory (DFT) code

procrustes

Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

B3DB

A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.

Jupyter Notebook

gbasis

Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.

Jupyter Notebook

ModelHamiltonian

Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.

Selector

Python library of algorithms for selecting diverse subsets of data for machine-learning.

Jupyter Notebook

denspart

Atoms-in-molecules density partitioning schemes based on stockholder recipe

fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions

AtomDB

An Extended Periodic Table of Neutral and Charged Atomic Species

Jupyter Notebook

PyCI

A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.

gopt

Python library for optimizing molecular structures and determining chemical reaction pathways.

B3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.

cgbasis

C++ library for Gaussian basis function evaluation & integrals

.github

Guidelines for various activities and initiative with QC-Devs

BFit

Fit a convex sum of positive basis functions to any probability distribution

derivcheck

Derivcheck provides a robust and very sensitive checker of analytic partial derivates

cuGBasis

High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

roberto

Collection of configurable development workflows

matrix-permanent

Evaluates the permanent of a (possibly rectangular) matrix

meanfield

HORTON module for SCF and HF/DFT methods

cgrid

C++ version of horton (2.x) grid functionality

horton3

HORTON 3 is conceived a set of workflows that bring together independent modules (e.g., IOData, Grid, and GBasis), providing a flexible architecture with a rich set of utilities and customizable features for quantum chemistry, thereby extending the functionality that was previously available in HORTON 2.x

Jupyter Notebook

periodic

Constants related to atomic elements

cardboardlint

Cheap lint solution for PRs

resummation

NICE.jl

AtomDBdata

Data for AtomDB

cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations

romin

Robust Minimizer using DIIS