theochem Goto Github PK

.github

Guidelines for various activities and initiative with QC-Devs

atomdb

An Extended Periodic Table of Neutral and Charged Atomic Species

atomdbdata

Data for AtomDB

b3clf

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

b3db

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

bfit

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

cardboardlint

Cheap lint solution for PRs

cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations

cgbasis

C++ library for Gaussian basis function evaluation & integrals

cgrid

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

chemtools

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

cookiecutter-python

A cookiecutter template to create a Python project with Travis/Anaconda running out of the box

cugbasis

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

denspart

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

denspart_horton2

Density-Based Fuzzy Atoms-in-Molecules Partitioning Package

derivcheck

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

fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions

gbasis

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

gopt

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

grid

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

horton

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

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

iodata

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

libint

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics

matrix-permanent

Evaluates the permanent of a (possibly rectangular) matrix

meanfield

HORTON module for SCF and HF/DFT methods

modelhamiltonian

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

nice.jl

periodic

Constants related to atomic elements

procrustes

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