Pinned Repositories
container
eigensolvers
ezHPC
Interactive and simplified high-performance computing with Jupyter notebook
ffn
Flood-Filling Networks for instance segmentation in 3d volumes.
megaman
megaman: Manifold Learning for Millions of Points
mopac_container
Singularity container recipe for MOPAC.
QTC
Python modules for quantum thermochemistry calculations.
RMG-Java
The Java version of RMG: Reaction Mechanism Generator
SLEPc-SIPs
Shift-and-Invert Parallel spectral transformations eigensolver
VALENCE
quantum chemistry software
keceli's Repositories
keceli/QTC
Python modules for quantum thermochemistry calculations.
keceli/ezHPC
Interactive and simplified high-performance computing with Jupyter notebook
keceli/container
keceli/AI-Justice
AI-Justice: An innovative Python-based project leveraging large language models for automated scoring of documents
keceli/alcf-user-guides
ALCF User Documentation
keceli/apex
A PyTorch Extension: Tools for easy mixed precision and distributed training in Pytorch
keceli/ase
Atomic Simulation Environment - mirror of https://gitlab.com/ase/ase
keceli/autofile
Constructs and manages the AutoMech database filesystem for theoretical data
keceli/AutoGPT4QC
AutoGPT is the vision of accessible AI for everyone, to use and to build on. Our mission is to provide the tools, so that you can focus on what matters.
keceli/balsam
High throughput workflows and automation for HPC
keceli/box
A repo to share files
keceli/BPHash
Simple hashing library for C++
keceli/cereal
A C++11 library for serialization
keceli/chemcrew
ChemCrew
keceli/cppyy
keceli/data-materials-chemistry-nanoscience
keceli/DiNT
Simulates classical and semiclassical trajectories of electronically adiabatic and non-adiabatic processes
keceli/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
keceli/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
keceli/GitUp
A tool that utilizes the GitHub API to upload files to a repository directly without the need for local git commands.
keceli/inertia
Python package to calculate matrix inertia using PETSc and SLEPc
keceli/kiler
Scripts, dot files, etc...
keceli/madness
Multiresolution Adaptive Numerical Environment for Scientific Simulation
keceli/mechdriver
molecular property routines using electronic structure calls
keceli/MESS
Master Equation system solver for determining (P,T)-dependent phenomenological rate constants
keceli/NinjaParser
Read `.ninja_log` files and prints timings for the objects with long build times.
keceli/nwchem-wiki
NWChem Documentation
keceli/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
keceli/test_actions
Repo to test new features in github actions
keceli/tiledarray
A massively-parallel, block-sparse tensor framework written in C++