Cavenfish / autogamess
This is a python module for automating Raman calculations using GAMESS(us).
☆9Updated 3 years ago
Alternatives and similar repositories for autogamess:
Users that are interested in autogamess are comparing it to the libraries listed below
- Data structures, algorithms, and parsing for crystallography☆47Updated last month
- Tools for loading, processing, and plotting multidimensional spectroscopy data.☆18Updated 3 weeks ago
- The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free and open-source software to conduct molecular- and particle-b…☆35Updated 3 weeks ago
- Library version of S. Grimmes DFTD3 code.☆11Updated 2 years ago
- Julia package towards classical molecular modeling of nanoporous materials☆53Updated 8 months ago
- GW100 data repository and post processing tools☆12Updated last year
- Book on Chemical Reactions and Dynamical Systems☆13Updated last year
- Julia Library for Interatomic Potentials☆85Updated 5 months ago
- ☆19Updated 2 years ago
- An open source toolkit for simulating RIXS spectra based on ED☆34Updated last week
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 7 months ago
- Library for chemical kinetics in homogeneous or isotropically symmetric inhomogenous systems.☆14Updated last year
- The In-situ Experimental Data Tool☆27Updated 2 months ago
- GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in…☆29Updated 3 years ago
- Workflow management for signac-managed data spaces.☆48Updated this week
- Soprano - a Python library to crack crystals!☆9Updated 3 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- Plots IR spectra from from ORCA output files☆16Updated 5 months ago
- Visualization and editing of periodic molecular structure files.☆26Updated last week
- The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifyi…☆22Updated 7 months ago
- Julia Bindings for Atomic Simulation Environment☆37Updated 4 years ago
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- Resources for teaching quantum chemistry courses in Bonn☆36Updated 8 months ago
- A modular electronic structure theory code☆21Updated 6 years ago
- Definitions of the NeXus Standard File Structure and Contents☆26Updated this week
- Course repository for 06-640 - Molecular simulation☆25Updated 12 years ago
- Monte Carlo codes to simulate polar domains in hybrid perovskite solar cells☆16Updated 5 years ago
- Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.☆28Updated 2 years ago
- 📊📈🔬 SpectraFit is a command-line and Jupyter-notebook tool for quick data-fitting based on the regular expression of distribution func…☆26Updated this week