CrossFacilityWorkflows / DOE-HPC-workflow-training
Repo for a DOE HPC workflow training event
☆12Updated last year
Related projects ⓘ
Alternatives and complementary repositories for DOE-HPC-workflow-training
- Repository to host supporting information and code samples for Accelerated DFT☆18Updated last month
- Open Source Exascale Computational Chemistry Software☆25Updated this week
- Library for steering campaigns of simulations on supercomputers☆48Updated 2 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 3 weeks ago
- ☆27Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆29Updated 6 months ago
- Computational Chemistry Input Generator☆42Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Solvent accessible surface area calculation☆14Updated 7 months ago
- Python interface to the KIM API. See https://openkim.org/kim-api for more information about the KIM API.☆14Updated 3 months ago
- optking: A molecular geometry optimization program☆21Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆13Updated last week
- This is a mirror. Please check our main website on gitlab.☆24Updated this week
- Axel Kohlmeyer's development repository of the LAMMPS MD software package☆11Updated this week
- Auto-differentiated descriptors using Enzyme☆12Updated last month
- Massively parallel hybrid particle-field molecular dynamics in Python.☆26Updated 2 months ago
- A Basic Symmetry Module (Python)☆15Updated 5 months ago
- Python program for aggregation and reaction☆20Updated last month
- MultiResolution Chemistry☆30Updated 2 weeks ago
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆47Updated last week
- Code generator for simint vectorized integrals☆28Updated last year
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆19Updated this week
- Numerical integration grid for molecules.☆47Updated last month
- Implementation of a machine learned density functional☆33Updated 5 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆81Updated 3 weeks ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 5 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 2 years ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆16Updated 7 months ago
- Library first implementation of the D3 dispersion correction☆55Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆27Updated 2 months ago