pyiron / pysqa
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
☆26Updated this week
Alternatives and similar repositories for pysqa:
Users that are interested in pysqa are comparing it to the libraries listed below
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆31Updated this week
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆45Updated this week
- Core components of the pyiron integrated development environment (IDE) for computational materials science☆21Updated this week
- This is a mirror. Please check our main website on gitlab.☆27Updated this week
- ☆27Updated this week
- ☆10Updated 5 months ago
- High throughput workflows and automation for HPC☆80Updated this week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated 2 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆25Updated 2 years ago
- ☆9Updated 10 months ago
- The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.☆30Updated 2 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated this week
- A JupyterLab launcher extension to view the molecular orbitals.☆13Updated 5 months ago
- A modular electronic structure theory code☆21Updated 6 years ago
- quantum chemistry common driver and databases☆16Updated 2 years ago
- Lab materials for MIT 3.320 and Harvard AP 275 courses on atomistic modeling☆15Updated 3 years ago
- Machine Learned Interatomic Potential Tools☆19Updated this week
- A Basic Symmetry Module (Python)☆16Updated 7 months ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆59Updated this week
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated last year
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆48Updated this week
- Workflow for CONNectivity preserving Geometry Optimization☆11Updated 3 years ago
- Depiction of Potential Energy Surfaces☆11Updated 4 months ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆26Updated this week
- Computational Chemistry Input Generator☆43Updated 3 months ago
- Python program for aggregation and reaction☆21Updated 4 months ago
- Python tools for quantum chemical calculations☆17Updated last year
- ☆21Updated 3 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated 9 months ago