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readme: fancy click button, move table of capacities to front
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README.md

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@@ -16,37 +16,9 @@ gRASPA (pronounced “gee raspa”) is a GPU-accelerated Monte Carlo simulation
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</div>
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## Installation
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### Installation in clusters
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To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out [Cluster-Setup](Cluster-Setup/)
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### Installation on local machines
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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)
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### Compatible GPUs
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* For NVIDIA GPUs, gRASPA code has been tested on the following NVIDIA GPUs:
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* A40, A100, RTX 3080 Ti, RTX 3090, RTX 4090.
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* 🤯: RTX 3090/4090 is faster than A40/A100 for gRASPA
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* gRASPA has a SYCL version (experimental) that supports other devices, available in [Releases](https://github.com/snurr-group/gRASPA/releases)
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### Pybind Extension (testing)
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* Pybind extension for gRASPA allows user to interact with the **internal variables** of gRASPA, break down **MC moves**, add their **modifications**
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* Access the pybind-gRASPA extension [here](https://github.com/Zhaoli2042/gRASPA_pybind), as a patch to the original code
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<details>
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<summary><h3>Table of Code Capabilities (👇Click!)</h3></summary>
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## Quick Start
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* Go to [```Examples/```](Examples/) folder and read more!
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## gRASPA Manual
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* gRASPA manual is available online @ https://zhaoli2042.github.io/gRASPA-mkdoc
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* also available in [Chinese](https://zhaoli2042.github.io/gRASPA-mkdoc/Chinese)
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* a doxygen documentation is also available @ https://zhaoli2042.github.io/gRASPA
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## Reference
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* gRASPA paper is now published. Please kindly cite it if you find it useful.
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* Li, Shi, Dubbeldam, Dewing, Knight, Vázquez-Mayagoitia, Snurr,
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"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
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* DOI: [10.1021/acs.jctc.4c01058](https://pubs.acs.org/doi/10.1021/acs.jctc.4c01058)
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* Also, please give our repository a :star: if our code helps!
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## Table of Code Capabilities
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| Functionalities | gRASPA | gRASPA-fast | gRASPA-HTC |
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| :---------------: | :---------------------: | :-----------------------: | :-----------------------: |
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| ***Simulation Types*** |||
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| Peng-Robinson Equation of State | :heavy_check_mark: |
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| Automatic Determination<br>of # unit cells | | | :heavy_check_mark: |
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</details>
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## Installation
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### Installation in clusters
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To install gRASPA on NERSC (DOE) and QUEST (Northwestern) clusters, check out [Cluster-Setup](Cluster-Setup/)
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### Installation on local machines
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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)
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### Compatible GPUs
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* For NVIDIA GPUs, gRASPA code has been tested on the following NVIDIA GPUs:
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* A40, A100, RTX 3080 Ti, RTX 3090, RTX 4090.
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* 🤯: RTX 3090/4090 is faster than A40/A100 for gRASPA
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* gRASPA has a SYCL version (experimental) that supports other devices, available in [Releases](https://github.com/snurr-group/gRASPA/releases)
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### Pybind Extension (testing)
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* Pybind extension for gRASPA allows user to interact with the **internal variables** of gRASPA, break down **MC moves**, add their **modifications**
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* Access the pybind-gRASPA extension [here](https://github.com/Zhaoli2042/gRASPA_pybind), as a patch to the original code
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## Quick Start
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* Go to [```Examples/```](Examples/) folder and read more!
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## gRASPA Manual
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* gRASPA manual is available online @ https://zhaoli2042.github.io/gRASPA-mkdoc
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* also available in [Chinese](https://zhaoli2042.github.io/gRASPA-mkdoc/Chinese)
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* a doxygen documentation is also available @ https://zhaoli2042.github.io/gRASPA
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## Reference
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* gRASPA paper is now published. Please kindly cite it if you find it useful.
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* Li, Shi, Dubbeldam, Dewing, Knight, Vázquez-Mayagoitia, Snurr,
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"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
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* DOI: [10.1021/acs.jctc.4c01058](https://pubs.acs.org/doi/10.1021/acs.jctc.4c01058)
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* Also, please give our repository a :star: if our code helps!
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## Authors
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* Zhao Li (Northwestern University, currently at Purdue University/University of Notre Dame, [email protected])
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* Kaihang Shi (Northwestern University, currently at University at Buffalo, [email protected])

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