Theochem

QC-Devs: A community devoted to developing sustainable software for quantum chemistry, physics, and the computational sciences.

Pinned Repositories

B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Language:Jupyter Notebook58 7 1029
chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Language:Python49 9 722
gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Language:Jupyter Notebook47 13 6125
grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Language:Python69 8 6327
horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
Language:Python98 19 14040
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
Language:Jupyter Notebook5 6 23
iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Language:Python138 9 12248
procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
Language:Python123 10 4423
Selector
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.
Language:Jupyter Notebook24 9 6522
tinydft
A minimalistic atomic Density Functional Theory (DFT) code
Language:Python138 11 329

Theochem's Repositories

theochem/iodata
Python library for reading, writing, and converting computational chemistry file formats and generating input files.
Language:Python138 9 12248
theochem/tinydft
A minimalistic atomic Density Functional Theory (DFT) code
Language:Python138 11 329
theochem/procrustes
Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
Language:Python123 10 4423
theochem/horton
HORTON: Helpful Open-source Research TOol for N-fermion systems
Language:Python98 19 14040
theochem/grid
Python library for numerical integration, interpolation, and differentiation on (molecular) grids.
Language:Python69 8 6327
theochem/B3DB
A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.
Language:Jupyter Notebook58 7 1029
theochem/chemtools
A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
Language:Python49 9 722
theochem/gbasis
Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
Language:Jupyter Notebook47 13 6125
theochem/ModelHamiltonian
Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
Language:Python34 7 3925
theochem/Selector
Python library of algorithms for selecting diverse subsets of data for machine-learning. Webserver is hosted at https://huggingface.co/spaces/QCDevs/Selector.
Language:Jupyter Notebook24 9 6522
theochem/AtomDB
An Extended Periodic Table of Neutral and Charged Atomic Species
Language:Jupyter Notebook23 6 6117
theochem/denspart
Atoms-in-molecules density partitioning schemes based on stockholder recipe
Language:Python22 4 811
theochem/PyCI
A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
Language:C++19 5 3912
theochem/fanpy
Projectively-optimized geminal and "fancyCI" wavefunctions
Language:Python17 12 342
theochem/gopt
Python library for optimizing molecular structures and determining chemical reaction pathways.
Language:Python16 7 63
theochem/B3clf
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
Language:Python10 7 44
theochem/cuGBasis
High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
Language:Cuda9 5 54
theochem/cgbasis
C++ library for Gaussian basis function evaluation & integrals
Language:C++8 6 284
theochem/.github
Guidelines for various activities and initiative with QC-Devs
7 5 4
theochem/BFit
Fit a convex sum of positive basis functions to any probability distribution
Language:Python6 8 14
theochem/derivcheck
Derivcheck provides a robust and very sensitive checker of analytic partial derivates
Language:Python6 2 01
theochem/matrix-permanent
Evaluates the permanent of a (possibly rectangular) matrix
Language:C++6 6 62
theochem/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
Language:Jupyter Notebook5 6 23
theochem/roberto
Collection of configurable development workflows
Language:Python5 6 62
theochem/cgrid
C++ version of horton (2.x) grid functionality
Language:C++4 5 201
theochem/AtomDBdata
Data for AtomDB
Language:Shell3 5 22
theochem/cardboardlint
Cheap lint solution for PRs
Language:Python2 6 537
theochem/cellcutoff
Library for periodic boundary conditions and real-space cutoff calculations
Language:C++2 4 132
theochem/NICE.jl
Language:Julia2 6 53
theochem/resummation
Language:Python2 3 1