fxcoudert / tools
Tools and scripts I wrote and regularly use
☆76Updated 3 years ago
Alternatives and similar repositories for tools:
Users that are interested in tools are comparing it to the libraries listed below
- Data, in citable form, produced by the Coudert research group☆43Updated 2 weeks ago
- A script for importing molecular geometries into Blender☆36Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆20Updated 3 months ago
- A python script to plot an energy level diagram from an input file.☆28Updated 4 years ago
- for Quantum Crystallography☆26Updated this week
- ☆20Updated 2 weeks ago
- ase interface for Quantum Espresso☆22Updated 4 years ago
- MolMod is a collection of molecular modelling tools for python.☆59Updated last year
- This is JSmol viewer widget for Jupyter Notebooks and JupyterLab☆33Updated 2 years ago
- polygon (ring network) discovery from XYZ files☆10Updated 8 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆30Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 months ago
- The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…☆58Updated last week
- Plots absorption spectra from from ORCA output files☆19Updated 7 months ago
- A simple python package for drawing attractive chemical reaction energy level diagrams☆28Updated 5 years 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
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆53Updated last year
- A molecule viewer with cavity computation☆15Updated this week
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆40Updated this week
- Python tool to manipulate Gaussian cube files☆41Updated last year
- Multipurpose ab initio MD program.☆9Updated last week
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- Useful tools written for Gaussian (an electronic structure program for computational chemistry)☆30Updated 8 years ago
- An API for the Polarizable Continuum Model☆33Updated last year
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago