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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.
"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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| 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.
"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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