Hands-on workshop showing good software development practices to create a Python package.
☆43Jul 23, 2025Updated 7 months ago
Alternatives and similar repositories for python-package-best-practices
Users that are interested in python-package-best-practices are comparing it to the libraries listed below
Sorting:
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 4 years ago
- CHEM331 - Physical Chemistry I☆11Dec 4, 2017Updated 8 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Variational Quantum Eigensolver (VQE) from scratch on molecular hydrogen☆16Feb 17, 2021Updated 5 years ago
- Python Data and Scripting course for computational chemists☆87Jun 30, 2024Updated last year
- ☆22Jan 23, 2021Updated 5 years ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆450Dec 15, 2025Updated 2 months ago
- ☆13Jul 15, 2024Updated last year
- RDKit integration to SQLAlchemy☆10Oct 6, 2020Updated 5 years ago
- Visualize structure data from Biotite with PyMOL☆26Mar 16, 2025Updated 11 months ago
- Course repository for 06-623☆13Mar 31, 2020Updated 5 years ago
- The core of the SEAMM environment and graphical interface.☆14Feb 26, 2026Updated last week
- Spring 2017 Chemical and Reaction Engineering☆12May 9, 2017Updated 8 years ago
- Course material for an undergraduate quantum chemistry lab class☆53Aug 28, 2024Updated last year
- Real time monitoring and visualization of Amber MD simulations☆16Feb 6, 2020Updated 6 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- A simple Density Matrix Renormalization Group program☆16Dec 29, 2025Updated 2 months ago
- ☆14Sep 18, 2023Updated 2 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 4 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Updated this week
- Identifying silly molecules☆17May 12, 2022Updated 3 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆15May 26, 2025Updated 9 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- A collection of scripts which I have developed to use GROMACS, for both compute clusters and post-simulation analysis.☆11Jul 15, 2014Updated 11 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Jul 5, 2024Updated last year
- Computer-Aided Process Planner (CAPP) for Synthetic Biology Research☆11Jun 1, 2021Updated 4 years ago
- Learning Machine Learning☆13Aug 24, 2023Updated 2 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- Convert PDB files to LAMMPS data and force field files.☆19Oct 9, 2017Updated 8 years ago
- A python-solver for Tanabe-Sugano and energy-correlation diagrams☆20Jan 19, 2026Updated last month
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated last year
- R Shiny wrapper for Mol* (/'molstar/) - A visualization toolkit of large-scale molecular data☆19Feb 17, 2026Updated 2 weeks ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Feb 24, 2022Updated 4 years ago
- Python interface for the RCSB PDB search API.☆65Mar 26, 2025Updated 11 months ago
- Interactive plots with chemical structures☆15Nov 14, 2019Updated 6 years ago
- Using quantum chemical computation to find important reactions without requiring human intuition.☆18May 9, 2018Updated 7 years ago
- Atomic crystal structures for Julia☆21Aug 15, 2018Updated 7 years ago
- MIT 20.S947 course on 3D scientific rendering☆40Apr 7, 2024Updated last year