Science Score: 49.0%
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✓DOI references
Found 2 DOI reference(s) in README -
○Academic publication links
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22 of 55 committers (40.0%) from academic institutions -
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○Scientific vocabulary similarity
Low similarity (17.8%) to scientific vocabulary
Keywords from Contributors
Repository
i-PI: a universal force engine
Basic Info
- Host: GitHub
- Owner: i-pi
- Language: Python
- Default Branch: main
- Homepage: https://ipi-code.org/
- Size: 24.4 MB
Statistics
- Stars: 268
- Watchers: 14
- Forks: 129
- Open Issues: 14
- Releases: 17
Metadata Files
README.md
i-PI: a Universal Force Engine
A Python interface for ab initio path integral molecular dynamics simulations (and more). i-PI is a Python server (that does not need to be compiled and only requires a relatively recent version of Python and Numpy) that applies an algorithm to update the positions of the nuclei. One of many compatible external codes acts as client, and computes the electronic energy and forces.
This is typically a patched version of an electronic structure code, but a simple self-contained Fortran driver that implements several simple interatomic potentials is included for test purposes.
i-PI was originally developed to simulate the quantum mechanical nature of light nuclei by performing path integral molecular dynamics simulations, and it implements most of the state-of-the-art methods to accelerate this kind of calculations. It has since grown to also provide all sorts of simulation strategies, from replica exchange to geometry optimization.
If you use i-PI in your research, please cite the accompanying publication: for version 3, the relevant paper is Litman et al., J. Chem. Phys. 161, 062504 (2024)
@article{litman2024ipi,
title={i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations},
author={Yair Litman and Venkat Kapil and Yotam M. Y. Feldman and Davide Tisi and Tomislav Begušić and Karen Fidanyan and Guillaume Fraux and Jacob Higer and Matthias Kellner and Tao E. Li and Eszter S. Pós and Elia Stocco and George Trenins and Barak Hirshberg and Mariana Rossi and Michele Ceriotti},
journal = {J. Chem. Phys.},
pages = {062505},
volume = {161},
year = {2024}
}
Quick Setup
To use i-PI with an existing driver, install and update using pip:
Last version:
bash
python -m pip install git+https://github.com/i-pi/i-pi.git
Last Release:
bash
pip install -U ipi
Documentation
You can find the online documentation at https://docs.ipi-code.org. Alternatively, you can build it locally by following instructions in the docs/README.md file.
Source installation
To develop i-PI or test it with the self-contained driver, follow these instructions. It is assumed that i-PI will be run from a Linux environment, with a recent version of Python, Numpy and gfortran, and that the terminal is initially in the i-pi package directory (the directory containing this file), which you can obtain by cloning the repository
bash
git clone https://github.com/i-pi/i-pi.git
Source the environment settings file env.sh as source env.sh or .
env.sh. It is useful to put this in your .bashrc or other settings file if
you always want to have i-PI available.
Compile the driver code
The built-in driver requires a FORTRAN compiler, and can be built as
bash
cd drivers/f90
make
cd ../..
There is also a Python driver available in drivers/py, which however has limited
functionalities.
Examples and demos
The examples and demos folders contain inputs for many different types of
calculations based on i-PI. Examples are typically minimal use-cases of specific
features, while demos are more structured, tutorial-like examples that show how
to realize more complex setups, and also provide a brief discussion of the
underlying algorithms.
To run these examples, you should typically start i-PI, redirecting the output to
a log file, and then run a couple of instances of the driver code. The progress
of the wrapper is followed by monitoring the log file with the tail Linux command.
Optionally, you can make a copy of the directory with the example somewhere
else if you want to keep the i-PI directory clean. For example, after sourcing the env.sh file,
bash
cd demos/para-h2-tutorial/tutorial-1/
i-pi tutorial-1.xml > log &
i-pi-driver -a localhost -p 31415 -m sg -o 15 &
i-pi-driver -a localhost -p 31415 -m sg -o 15 &
tail -f log
The monitoring can be interrupted with CTRL+C when the run has finished (5000 steps).
Tutorials and online resources
The i-PI documentation has a list of available tutorials, recipes and other useful online resources.
Run the automatic test suite
The automatic test suite can be run by calling the i-pi-tests script.
You need to have the pytest package installed
i-pi-tests
You may also need to install some dependencies, listed in requirements.txt.
See more details in the README file inside the ipi_tests folder.
Contributing
If you have new features you want to implement into i-PI, your contributions are much welcome.
See CONTRIBUTING.md for a brief set of style guidelines and best practices. Before embarking
into a substantial project, it might be good to get in touch with the developers, e.g. by opening
a wishlist issue.
Owner
- Name: i-PI
- Login: i-pi
- Kind: organization
- Website: http://ipi-code.org
- Repositories: 6
- Profile: https://github.com/i-pi
Development and distribution of i-PI
GitHub Events
Total
- Create event: 29
- Release event: 8
- Issues event: 39
- Watch event: 42
- Delete event: 12
- Issue comment event: 205
- Push event: 175
- Pull request review comment event: 67
- Pull request review event: 118
- Pull request event: 109
- Fork event: 12
Last Year
- Create event: 29
- Release event: 8
- Issues event: 39
- Watch event: 42
- Delete event: 12
- Issue comment event: 205
- Push event: 175
- Pull request review comment event: 67
- Pull request review event: 118
- Pull request event: 109
- Fork event: 12
Committers
Last synced: over 2 years ago
Top Committers
| Name | Commits | |
|---|---|---|
| Yair Litman | y****n@g****m | 174 |
| Eszter Sarolta Pos | e****s@g****m | 173 |
| Venkat Kapil | v****l@g****m | 109 |
| Michele Ceriotti | m****i@g****m | 100 |
| Karen Fidanyan | f****n@f****e | 54 |
| Michele Ceriotti | c****m | 45 |
| Mariana Rossi | m****i@g****m | 38 |
| Barak Hirshberg | h****b@c****t | 32 |
| Karen Fidanyan | k****n@m****e | 26 |
| Michele Ceriotti | m****t@e****h | 22 |
| Mariana Rossi | m****i@c****k | 17 |
| Mariana Rossi | m****i@m****e | 17 |
| Matthias Ernst Sachs | m****s@d****u | 14 |
| Mariana Rossi | r****i@f****e | 14 |
| George Trenins | g****7@c****k | 12 |
| GY Liu | l****o@o****m | 11 |
| Michele Ceriotti | m****i@e****h | 10 |
| Ondrej Marsalek | o****k@g****m | 9 |
| Eszter Sarolta Pos | e****s@c****r | 9 |
| stur86 | s****o@g****m | 9 |
| Mariana Rossi | r****i@t****x | 7 |
| Tao Li | t****i@s****u | 6 |
| Michael Willatt | m****t@e****h | 6 |
| Luthaf | l****f@l****r | 5 |
| Jan Hermann | d****v@j****e | 5 |
| glensk | a****k@g****m | 4 |
| robinzyb | 3****b | 4 |
| Karen Fidanyan | f****s@g****m | 3 |
| Taylor-96 | t****7@g****m | 3 |
| Mariana Rossi | r****i@v****e | 3 |
| and 25 more... | ||
Committer Domains (Top 20 + Academic)
Issues and Pull Requests
Last synced: 6 months ago
All Time
- Total issues: 80
- Total pull requests: 275
- Average time to close issues: 7 months
- Average time to close pull requests: about 1 month
- Total issue authors: 45
- Total pull request authors: 35
- Average comments per issue: 3.76
- Average comments per pull request: 2.56
- Merged pull requests: 226
- Bot issues: 0
- Bot pull requests: 3
Past Year
- Issues: 24
- Pull requests: 117
- Average time to close issues: about 2 months
- Average time to close pull requests: 14 days
- Issue authors: 15
- Pull request authors: 15
- Average comments per issue: 2.5
- Average comments per pull request: 1.76
- Merged pull requests: 87
- Bot issues: 0
- Bot pull requests: 3
Top Authors
Issue Authors
- litman90 (10)
- svandenhaute (6)
- 1597446909 (5)
- ceriottm (4)
- Phyzch (3)
- mahrossi (3)
- wxwth (3)
- weotao (3)
- yunjian-hash (2)
- ShubhangG (2)
- venkatkapil24 (2)
- sirmarcel (2)
- Chenghao-Wu (2)
- jorgecastro316 (2)
- Satinelamp (2)
Pull Request Authors
- ceriottm (147)
- mahrossi (34)
- EliaStocco (33)
- litman90 (28)
- venkatkapil24 (15)
- frostedoyster (14)
- Luthaf (10)
- fidanyan (9)
- yotamfe (9)
- sirmarcel (7)
- V-Alizade (5)
- dependabot[bot] (4)
- janberges (4)
- tbegusic (3)
- armaet (3)
Top Labels
Issue Labels
Pull Request Labels
Packages
- Total packages: 2
-
Total downloads:
- pypi 6,073 last-month
-
Total dependent packages: 0
(may contain duplicates) -
Total dependent repositories: 0
(may contain duplicates) - Total versions: 13
- Total maintainers: 2
pypi.org: ipi
A Python interface for ab initio path integral molecular dynamics simulations
- Homepage: http://ipi-code.org
- Documentation: https://ipi-code.org/i-pi
- License: GNU General Public License v3 (GPLv3)
-
Latest release: 3.1.5
published 10 months ago
Rankings
Maintainers (2)
conda-forge.org: i-pi
i-PI is a universal force engine interface written in Python, designed to be used together with an ab-initio (or force-field based) evaluation of the interactions between the atoms. The main goal is to decouple the problem of evolving the ionic positions to sample the appropriate thermodynamic ensemble and the problem of computing the inter-atomic forces.
- Homepage: http://ipi-code.org
- License: MIT
-
Latest release: 2.4.0
published over 4 years ago
Rankings
Dependencies
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