Chrinide's repositories
abipy
Open-source library for analyzing the results produced by ABINIT
Auto_TS
Automatically build ARIMA, SARIMAX, VAR, FB Prophet and XGBoost Models on Time Series data sets with a Single Line of Code. Now updated with Dask to handle millions of rows.
Auto_ViML
Automatically Build Multiple ML Models with a Single Line of Code. Created by Ram Seshadri. Collaborators Welcome. Permission Granted upon Request.
awesome-python-chemistry
A curated list of Python packages related to chemistry
awesome-quantum-software
Curated list of open-source quantum software projects.
Basis_sets_tools
Python tools for quantum chemical calculations
basisopt
Basis set optimization library for quantum chemistry
beautiful-atoms
Python module for drawing and rendering beautiful atoms and molecules using Blender.
core-level-spec-tools
A tool suite to assist in the automation of simulating core-level XPS and NEXAFS spectra for molecule-metal interfaces.
CUED
Simulation package for light-matter interaction.
d3q
D3Q + thermal2
fftool
Tool to build force field input files for molecular simulation
gibbs2
Thermodynamics of solids in the quasiharmonic approximation.
gimic
Gauge-including magnetically induced currents.
h2o_datatable
A Python package for manipulating 2-dimensional tabular data structures
IntegratorXX
Reusable DFT Grids for the Masses
kMap
kMap.py is a python based program for simulation and data analysis in photoemission tomography.
MACIS
A modern C++ library for high-performance configuration interaction methods
mlxtend
A library of extension and helper modules for Python's data analysis and machine learning libraries.
mqcPack
The Merced Quantum Chemistry Package
MuST
Multiple Scattering Theory code for first principles calculations
optimwidths
Tool for calculating the Gaussian width parameters of AIMS
pandas_dq
Find data quality issues and clean your data in a single line of code with a Scikit-Learn compatible Transformer.
pyPhysChem
Python in the physical chemistry lab
Q-stack
Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
tsfel
An intuitive library to extract features from time series.
ultrajson
Ultra fast JSON decoder and encoder written in C with Python bindings
wannier_tools
WannierTools: An open-source software package for novel topological materials. Full documentation: