Skip to content

Commit

Permalink
readme: fancy click button, move table of capacities to front
Browse files Browse the repository at this point in the history
  • Loading branch information
Zhaoli2042 authored Feb 6, 2025
1 parent 8ae6d74 commit 7cde7c0
Showing 1 changed file with 35 additions and 30 deletions.
65 changes: 35 additions & 30 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -16,37 +16,9 @@ gRASPA (pronounced “gee raspa”) is a GPU-accelerated Monte Carlo simulation

</div>

## Installation
### Installation in clusters
To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out [Cluster-Setup](Cluster-Setup/)

### Installation on local machines
A detailed installation note for gRASPA on CentOS/Ubuntu 24.04 is documented in the manual [here](https://zhaoli2042.github.io/gRASPA-mkdoc/Installation.html)

### Compatible GPUs
* For NVIDIA GPUs, gRASPA code has been tested on the following NVIDIA GPUs:
* A40, A100, RTX 3080 Ti, RTX 3090, RTX 4090.
* 🤯: RTX 3090/4090 is faster than A40/A100 for gRASPA
* gRASPA has a SYCL version (experimental) that supports other devices, available in [Releases](https://github.com/snurr-group/gRASPA/releases)

### Pybind Extension (testing)
* Pybind extension for gRASPA allows user to interact with the **internal variables** of gRASPA, break down **MC moves**, add their **modifications**
* Access the pybind-gRASPA extension [here](https://github.com/Zhaoli2042/gRASPA_pybind), as a patch to the original code
<details>
<summary><h3>Table of Code Capabilities (👇Click!)</h3></summary>

## Quick Start
* Go to [```Examples/```](Examples/) folder and read more!

## gRASPA Manual
* gRASPA manual is available online @ https://zhaoli2042.github.io/gRASPA-mkdoc
* also available in [Chinese](https://zhaoli2042.github.io/gRASPA-mkdoc/Chinese)
* a doxygen documentation is also available @ https://zhaoli2042.github.io/gRASPA
## Reference
* gRASPA paper is now published. Please kindly cite it if you find it useful.
* Li, Shi, Dubbeldam, Dewing, Knight, Vázquez-Mayagoitia, Snurr,
"Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials", _J. Chem. Theory Comput_. 2024, 20, 23, 10649–10666
* DOI: [10.1021/acs.jctc.4c01058](https://pubs.acs.org/doi/10.1021/acs.jctc.4c01058)
* Also, please give our repository a :star: if our code helps!
## Table of Code Capabilities
| Functionalities | gRASPA | gRASPA-fast | gRASPA-HTC |
| :---------------: | :---------------------: | :-----------------------: | :-----------------------: |
| ***Simulation Types*** |||
Expand Down Expand Up @@ -79,6 +51,39 @@ A detailed installation note for gRASPA on CentOS/Ubuntu 24.04 is documented in
| Peng-Robinson Equation of State | :heavy_check_mark: |
| Automatic Determination<br>of # unit cells | | | :heavy_check_mark: |

</details>

## Installation
### Installation in clusters
To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out [Cluster-Setup](Cluster-Setup/)

### Installation on local machines
A detailed installation note for gRASPA on CentOS/Ubuntu 24.04 is documented in the manual [here](https://zhaoli2042.github.io/gRASPA-mkdoc/Installation.html)

### Compatible GPUs
* For NVIDIA GPUs, gRASPA code has been tested on the following NVIDIA GPUs:
* A40, A100, RTX 3080 Ti, RTX 3090, RTX 4090.
* 🤯: RTX 3090/4090 is faster than A40/A100 for gRASPA
* gRASPA has a SYCL version (experimental) that supports other devices, available in [Releases](https://github.com/snurr-group/gRASPA/releases)

### Pybind Extension (testing)
* Pybind extension for gRASPA allows user to interact with the **internal variables** of gRASPA, break down **MC moves**, add their **modifications**
* Access the pybind-gRASPA extension [here](https://github.com/Zhaoli2042/gRASPA_pybind), as a patch to the original code

## Quick Start
* Go to [```Examples/```](Examples/) folder and read more!

## gRASPA Manual
* gRASPA manual is available online @ https://zhaoli2042.github.io/gRASPA-mkdoc
* also available in [Chinese](https://zhaoli2042.github.io/gRASPA-mkdoc/Chinese)
* a doxygen documentation is also available @ https://zhaoli2042.github.io/gRASPA
## Reference
* gRASPA paper is now published. Please kindly cite it if you find it useful.
* Li, Shi, Dubbeldam, Dewing, Knight, Vázquez-Mayagoitia, Snurr,
"Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials", _J. Chem. Theory Comput_. 2024, 20, 23, 10649–10666
* DOI: [10.1021/acs.jctc.4c01058](https://pubs.acs.org/doi/10.1021/acs.jctc.4c01058)
* Also, please give our repository a :star: if our code helps!

## Authors
* Zhao Li (Northwestern University, currently at Purdue University/University of Notre Dame, zhaoli2023@u.northwestern.edu)
* Kaihang Shi (Northwestern University, currently at University at Buffalo, kaihangs@buffalo.edu)
Expand Down

0 comments on commit 7cde7c0

Please sign in to comment.