fxcoudert / toolsLinks
Tools and scripts I wrote and regularly use
☆75Updated 3 years ago
Alternatives and similar repositories for tools
Users that are interested in tools are comparing it to the libraries listed below
Sorting:
- jobflow is a library for writing computational workflows.☆112Updated last week
- Specification of a common REST API for access to materials databases☆98Updated last month
- Analysis of Molecular Dynamics output in the IPython Notebook☆10Updated 8 years ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- Python tool to manipulate Gaussian cube files☆49Updated 2 years ago
- Make periodic table map plots and pettifor-style trend plots.☆28Updated 7 years ago
- Gauge-including magnetically induced currents.☆31Updated last year
- ASE density-functional tight-binding calculator☆66Updated 9 months 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…☆21Updated 9 months ago
- This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic …☆14Updated 7 years ago
- A script for importing molecular geometries into Blender☆36Updated 3 years ago
- Software Suite for Advanced General Ensemble Simulations☆90Updated 2 years ago
- A molecule viewer with cavity computation☆16Updated 5 months ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆34Updated 2 years ago
- Python program for aggregation and reaction☆23Updated last year
- Data structures, algorithms, and parsing for crystallography☆51Updated 9 months ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated 2 weeks ago
- Python energy landscape explorer☆98Updated 2 weeks ago
- Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.☆14Updated 3 years ago
- HORTON: Helpful Open-source Research TOol for N-fermion systems☆99Updated 8 months ago
- ARC - Automatic Rate Calculator☆46Updated this week
- Data, in citable form, produced by the Coudert research group☆44Updated 3 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Debye's scattering equation & other analysis of atomistic models.☆55Updated last year
- Computational Chemistry Input Generator☆50Updated 3 weeks ago
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆98Updated 4 years ago
- A Python module for scripting with Q-Chem☆14Updated 3 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆35Updated last week
- MolMod is a collection of molecular modelling tools for python.☆60Updated last year