Evgeny Posenitskiy's repositories
qp2-singularity
Definition files to build Singularity containers with Quantum Package
dftlibs-qmckl-demo
Jupyter notebooks demonstrating the use of open-source libraries for DFT calculations.
aiida-gaussian-datatypes
AiiDA Plugin for Gaussian Basissets and Pseudopotentials
aiida-plugin-cutter
Cookie cutter recipe for AiiDA plugins.
aiida-qp2
AiiDA plugin for quantum package
hdf5-on-manylinux
Docker containers for producing manylinux wheels with HDF5 library
aiida-registry
Find plugins for AiiDA
awesome-python-chemistry
A curated list of Python packages related to chemistry
awesome-quantum-software
Curated list of open-source quantum software projects.
CompoundScripts
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
conda-forge-pinning-feedstock
A conda-smithy repository for conda-forge-pinning.
Deep-Learning-Papers-Reading-Roadmap
Deep Learning papers reading roadmap for anyone who are eager to learn this amazing tech!
deepqmc
Deep learning quantum Monte Carlo for electrons in real space
fti
Fault Tolerance Interface
HighFive
HighFive - Header-only C++ HDF5 interface
memray
Memray is a memory profiler for Python
not-autotools
A collection of awesome and self-documented m4 macros for GNU Autotools
numgrid
Numerical integration grid for molecules.
numpy
The fundamental package for scientific computing with Python.
psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
qcomp-tutorial
Jupyter notebooks for Quantum Computing
qmckl
Quantum Monte Carlo Kernel Library
QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
rdkit-scripts
rdkit scripts making life easier
trexio
TREX I/O library
trexio-pypi-test
Try to make an automated release on test-pypi
trexio_tools
Set of tools for trexio files
xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives