materialsproject / custodian
A simple, robust and flexible just-in-time job management framework in Python.
☆141Updated last week
Related projects ⓘ
Alternatives and complementary repositories for custodian
- atomate2 is a library of computational materials science workflows☆167Updated this week
- atomate is a powerful software for computational materials science and contains pre-built workflows.☆245Updated 4 months ago
- A Python library for electronic structure pre/post-processing☆171Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆140Updated this week
- Atomistic Manipulation Toolkit☆80Updated 6 months ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆146Updated 8 months ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆98Updated 2 weeks ago
- Electronic transport properties from first-principles calculations☆134Updated 2 weeks ago
- Python package to analyse electron density & electrostatic potential grids☆85Updated 10 months ago
- Phonon anharmonicity analysis from molecular dynamics☆114Updated 2 weeks ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆49Updated 2 weeks ago
- Heavyweight plotting tools for ab initio calculations☆201Updated last week
- Python package that enables high throughput analysis of interfaces(two dimensional materials, hetero-structures, nanoparticles with and w…☆72Updated 9 months ago
- A simulation package of phonon-phonon interaction related properties☆125Updated this week
- Derivative structure enumeration library☆61Updated this week
- Python package to aid materials design and informatics☆100Updated this week
- Python Cp2k interface☆90Updated 2 years ago
- Specification of a common REST API for access to materials databases☆83Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆139Updated 2 weeks ago
- Open-source library for analyzing the results produced by ABINIT☆116Updated last week
- Be a master builder of databases of material properties. Avoid the Kragle.☆55Updated this week
- A Python library and command line interface for automated free energy calculations☆71Updated 3 weeks ago
- Defect structure-searching employing chemically-guided bond distortions☆82Updated 2 weeks ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆71Updated last year
- Python interface for VASP☆78Updated last week
- First-principles statistical mechanical software for the study of multi-component crystalline solids☆105Updated last year
- A grain boundary generation code☆56Updated last year
- Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.☆155Updated this week
- The Materials Project Workshop Curriculum☆112Updated last year
- Statistical Mechanics on Lattices☆65Updated this week