Chrinide's repositories
abipy
Open-source library for analyzing the results produced by ABINIT
AFD_5.3
Adaptive finite differencing archives for versions 5.2 and 5.3.
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.
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.
chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
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
deep_autoviml
Build tensorflow keras model pipelines in a single line of code. Now with mlflow tracking. Created by Ram Seshadri. Collaborators welcome. Permission granted upon request.
deepqmc
Deep learning quantum Monte Carlo for electrons in real space
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
jdftx
JDFTx: software for joint density functional theory
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
ONCVPSP-PBE-FR-PDv0.4
PseudoDojo PBE Fully Relativistic table version 0.4
optimwidths
Tool for calculating the Gaussian width parameters of AIMS
packmol
Packmol - Initial configurations for molecular dynamics simulations
tmqm_wB97MV
Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"
Yambo-Tutorials-
Yambo Tutorials