materialsproject / custodian
A simple, robust and flexible just-in-time job management framework in Python.
☆152Updated last week
Alternatives and similar repositories for custodian:
Users that are interested in custodian are comparing it to the libraries listed below
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆157Updated last month
- Electronic transport properties from first-principles calculations☆143Updated 2 weeks ago
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆251Updated 9 months ago
- Python package to analyse electron density & electrostatic potential grids☆87Updated last year
- atomate2 is a library of computational materials science workflows☆207Updated this week
- Atomistic Manipulation Toolkit☆87Updated 2 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆181Updated last week
- A simulation package of phonon-phonon interaction related properties☆136Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆123Updated 5 months ago
- Derivative structure enumeration library☆70Updated 5 months ago
- Defect structure-searching employing chemically-guided bond distortions☆91Updated this week
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆114Updated this week
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- Heavyweight plotting tools for ab initio calculations☆220Updated last month
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 2 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆165Updated 2 weeks ago
- A Python library for electronic structure pre/post-processing☆181Updated last week
- The Materials Project Workshop Curriculum☆114Updated 2 years ago
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆74Updated last year
- Python package to aid materials design and informatics☆107Updated 2 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆120Updated this week
- Python interface for VASP☆81Updated 2 weeks ago
- General purpose tools for high-throughput catalysis☆92Updated 9 months ago
- A Python library and command line interface for automated free energy calculations☆76Updated this week
- Statistical Mechanics on Lattices☆78Updated 3 weeks ago
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆112Updated last year
- A grain boundary generation code☆65Updated last year
- Software for generating machine-learning interatomic potentials for LAMMPS☆163Updated last week
- Defect analysis modules for pymatgen☆48Updated this week