fxcoudert / tools
Tools and scripts I wrote and regularly use
☆67Updated 2 years ago
Related projects: ⓘ
- Data, in citable form, produced by the Coudert research group☆39Updated 2 months ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆32Updated last year
- Make periodic table map plots and pettifor-style trend plots.☆27Updated 6 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆27Updated last year
- ase interface for Quantum Espresso☆21Updated 3 years ago
- Python program for aggregation and reaction☆20Updated 3 weeks ago
- A script for importing molecular geometries into Blender☆32Updated 2 years ago
- Python bindings to ObjCryst++ Object-Oriented Crystallographic Library☆15Updated last week
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and partic…☆32Updated this week
- A molecule viewer with cavity computation☆16Updated last year
- Multipurpose ab initio MD program.☆9Updated 3 weeks ago
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆18Updated this week
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆14Updated 3 months ago
- Assets for the Materials Project workshop in Aug 2016☆12Updated 7 years ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 6 years ago
- Read journal RSS feeds and tweet selected entries☆48Updated 3 months ago
- Specification of a common REST API for access to materials databases☆81Updated 3 weeks ago
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 7 years ago
- jobflow is a library for writing computational workflows.☆93Updated this week
- MolMod is a collection of molecular modelling tools for python.☆55Updated 6 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆45Updated 7 months ago
- for Quantum Crystallography☆26Updated last week
- ☆17Updated this week
- Computational Chemistry Input Generator☆40Updated 2 weeks ago
- Python framework for generating and validating pseudo potentials☆41Updated 10 months ago
- plug-n-play black box optimizer for high-throughput computing☆43Updated last year
- Tools related to X-ray absorption spectroscopy (XAS)☆16Updated 2 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆30Updated this week
- Materials informatics framework for ab initio data repositories☆18Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆54Updated this week