Inputs and hand-outs for a PIMD tutorial based on i-PI
☆15Jun 29, 2018Updated 8 years ago
Alternatives and similar repositories for pimd-tutorial
Users that are interested in pimd-tutorial are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 4 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- A python script to perform QM/MM calculation.☆13Jul 7, 2026Updated 3 months ago
- i-PI: a universal force engine☆322Updated this week
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- In this project, we give python and C++ codes for the Ring Polymer Molecular Dynamics (RMPD) to calculate the time correlation function(…☆12Dec 31, 2017Updated 8 years ago
- Fast interpolative decompositions in Python☆10Jan 4, 2021Updated 5 years ago
- A code to compute the radial distribution function☆21Feb 22, 2019Updated 7 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆11Mar 21, 2013Updated 13 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆25Sep 30, 2026Updated last month
- ☆25Mar 12, 2026Updated 7 months ago
- A library to compute transmission / absorption of X-rays through matter☆10Sep 14, 2024Updated 2 years ago
- Development version of i-PI☆21Nov 1, 2018Updated 8 years ago
- post-processing package that performs analysis of structural, transport, and thermodynamic properties from ab initio molecular dynamics s…☆16Updated this week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆32Sep 28, 2020Updated 6 years ago
- Fluid-phase Free-energy Calculation package for LAMMPS☆29Feb 3, 2022Updated 4 years ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆16Nov 27, 2023Updated 2 years ago
- Response to reviewers LaTeX template☆10Sep 24, 2025Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆34Jul 10, 2022Updated 4 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Tool to read a logfile produced by LAMMPS into a pandas dataframe with a get_log("log.lammps")-function providing the log data.☆72Aug 28, 2026Updated 2 months ago
- ☆11Jun 8, 2025Updated last year
- The next generation of webapp-i18n, starting in April 2015, that uses git-bigfile to avoid storing large resources.☆14Feb 26, 2021Updated 5 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- ☆12Apr 16, 2018Updated 8 years ago
- This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A.…☆10Jan 1, 2019Updated 7 years ago
- A collection of Python scripts for computing physical properties and analyzing trajectories from molecular dynamics simulations.☆21Oct 12, 2025Updated last year
- Lesson about time complexity and big O notation☆12Sep 13, 2018Updated 8 years ago
- TDL☆11Mar 27, 2015Updated 11 years ago
- python wrapper for fdmnes data input/output☆14Feb 16, 2026Updated 8 months ago
- ☆16Dec 17, 2024Updated last year
- A Python/Fortran order parameter analysis library☆14Dec 22, 2020Updated 5 years ago
- mdlabbook is a markdown-format lab notebook☆11Jan 11, 2017Updated 9 years ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆55Feb 1, 2024Updated 2 years ago
- A data specification for harmonizing One Health AMR pathogen genomics contextual data. The specification provides standardized (ontology-…☆11Jun 15, 2026Updated 4 months ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆65May 30, 2019Updated 7 years ago
- ASE density-functional tight-binding calculator☆69Jan 23, 2025Updated last year
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago