pyiron / pysqaLinks
Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.
☆31Updated last week
Alternatives and similar repositories for pysqa
Users that are interested in pysqa are comparing it to the libraries listed below
Sorting:
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated last week
- jobflow is a library for writing computational workflows.☆113Updated last week
- Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry☆85Updated 5 months ago
- plug-n-play black box optimizer for high-throughput computing☆51Updated 2 years ago
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- Computational Chemistry Input Generator☆50Updated last month
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Up-scale python functions for high-performance computing (HPC)☆54Updated this week
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆21Updated last week
- More efficient and faster version of pyscal☆25Updated 6 months ago
- A package for density functional approximation using machine learning.☆27Updated 5 years ago
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆22Updated 4 years ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16Updated last year
- High throughput workflows and automation for HPC☆83Updated 4 months ago
- Repo for a DOE HPC workflow training event☆13Updated 2 years ago
- A package for plotting and manipulating 1D spectra☆12Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Atomistic Manipulation Toolkit☆36Updated 2 months ago
- ☆22Updated last year
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆34Updated 10 months ago
- ☆37Updated last week
- A Basic Symmetry Module (Python)☆17Updated 2 weeks ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆30Updated last week
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆17Updated 3 months ago
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Updated last month
- polygon (ring network) discovery from XYZ files☆10Updated 9 years ago
- ☆23Updated last week
- A graph database tool for experimental data in materials science and chemistry.☆19Updated 10 months ago