nathan-hess / docker-slurmLinks
Docker images with Slurm Workload Manager installed
☆20Updated 3 weeks ago
Alternatives and similar repositories for docker-slurm
Users that are interested in docker-slurm are comparing it to the libraries listed below
Sorting:
- ☆23Updated last week
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- jobflow is a library for writing computational workflows.☆118Updated this week
- python simulation interface for molecular modeling☆103Updated 3 years ago
- Computational Chemistry Input Generator☆50Updated 4 months ago
- Molecular Visualization powered by Plotly☆18Updated 3 years ago
- MoleView: A Fast and lightweight plug-in for 3D molecular visualization☆31Updated last year
- ☆19Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated 2 weeks ago
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆54Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 4 months ago
- Python API for NIST Chemistry WebBook☆49Updated 6 months ago
- Implements core functions for AiiDAlab.☆16Updated last month
- ☆62Updated 7 months ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- Accelerated molecular crystal structure determination from powder diffraction data☆13Updated 7 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- A simple cube file viewer based on pythreejs☆25Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- A class for conversion between zmatrices and cartesian coordinates☆34Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Updated 5 years ago
- Non-covalent index plots in molecular systems.☆20Updated 8 years ago
- ☆29Updated 5 years ago
- Quantum Chemistry Web Platform☆71Updated 3 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- Tools for performing vibrational analysis on molecular systems.☆18Updated 2 years ago
- Tools for handling CIF files, and CIF parsers used for the Crystallography Open Database (COD)☆23Updated last week
- A script for importing molecular geometries into Blender☆35Updated 3 years ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆25Updated 2 weeks ago