Pinned Repositories
cleanBib
Probabilistically assign gender and race proportions of first/last authors pairs in bibliography entries
CMakePackagingProject
A C++ dependency manager written in CMake
DeepDriveMD-pipeline
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations
DeveloperTools
Documentation and tools for NWChemEx developers
diffpy-release
Scripts for building binary release bundle for Linux and Mac.
diffpy.srfit
framework for complex modeling and atomic structure optimization
diffpy.srreal
Python library for PDF calculation and assortment of real-space utilities.
diffpy.Structure
Crystal structure container and parsers for structure formats.
nwchem-1
NWChem: Open Source High-Performance Computational Chemistry
pyobjcryst
Python bindings to ObjCryst++ Object-Oriented Crystallographic Library
hjjvandam's Repositories
hjjvandam/nwchem-1
NWChem: Open Source High-Performance Computational Chemistry
hjjvandam/cleanBib
Probabilistically assign gender and race proportions of first/last authors pairs in bibliography entries
hjjvandam/CMakePackagingProject
A C++ dependency manager written in CMake
hjjvandam/DeepDriveMD-pipeline
DeepDriveMD: Deep-Learning Driven Adaptive Molecular Simulations
hjjvandam/DeveloperTools
Documentation and tools for NWChemEx developers
hjjvandam/diffpy-release
Scripts for building binary release bundle for Linux and Mac.
hjjvandam/diffpy.utils
General purpose shared utilities for diffpy.
hjjvandam/doctest
The fastest feature-rich C++11/14/17/20/23 single-header testing framework
hjjvandam/EnergyLeveller
A python script to plot an energy level diagram from an input file.
hjjvandam/eon-tools
Python utilities to analyze results produced with the EON kinetic Monte Carlo code
hjjvandam/ExaEpi
An agent-based epidemiological simulation code using AMReX
hjjvandam/ExchCXX
Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++
hjjvandam/ga
Partitioned Global Address Space (PGAS) library for distributed arrays
hjjvandam/gau2grid
Fast computation of a gaussian and its derivative on a grid.
hjjvandam/IntegratorXX
hjjvandam/LAMMPS-performance
Comparison of LAMMPS performance characteristics between different force field implementations.
hjjvandam/libobjcryst
ObjCryst++ re-packaged for installation as a shared library
hjjvandam/libxc
hjjvandam/lio
Linear implementation of DFT calculations (CPU and GPU)
hjjvandam/MD-tools
Collection of MD tools
hjjvandam/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
hjjvandam/molecules
Machine learning for molecular dynamics.
hjjvandam/NWX_TA
NWChemEx - Testing and Assessment
hjjvandam/PhIRE
The tools used by Emilio for Line's GEM summer internship project
hjjvandam/psij-python
hjjvandam/PySimpleAD
A simple implementation of automatic differentiation in Python for educational purposes
hjjvandam/SE4Science.org
hjjvandam/simpson
solid state nmr code
hjjvandam/TAL_SH
Tensor Algebra Library Routines for Shared Memory Systems
hjjvandam/tensorflow
An Open Source Machine Learning Framework for Everyone