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Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.
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README.rst

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JARVIS-NIST

Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning developed by Dr. Kamal Choudhary at NIST. The jarvis-tools package can be used for high-throughput computation, data-analysis, and training machine-learning models. Some of the packages used in the jarvis-tools package are shown below. JARVIS-official website: https://jarvis.nist.gov

https://github.com/knc6/jarvis/blob/master/jarvis/tools/jarvis-git.JPG https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/statistics.JPG

Installing JARVIS

  • We recommend installing miniconda environment from https://conda.io/miniconda.html

    bash Miniconda3-latest-Linux-x86_64.sh (for linux)
    bash Miniconda3-latest-MacOSX-x86_64.sh (for Mac)
    Download 32/64 bit python 3.6 miniconda exe and install (for windows)
    Now, let's make a conda environment just for JARVIS::
    conda create --name my_jarvis python=3.6
    source activate my_jarvis
    
  • Git clone install (Recommended):

    pip install numpy scipy matplotlib
    git clone https://github.com/usnistgov/jarvis.git
    cd jarvis
    python setup.py install
    
  • Alternative pip install:

    pip install numpy scipy matplotlib
    pip install jarvis-tools
    
  • Alternative nix install:: Nix allows a robust and reproducible package for Linux. To generate a Nix environment for using JARVIS, follow the Nix instructions.

Jupyter notebooks

  • Python for beginners:
https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/novice.JPG
  • JARVIS-DFT data analysis:
https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/jdft.JPG
  • JARVIS-ML training:
https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/jml_train.JPG
  • Comparing ML algorithms:
https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/compareml.JPG
  • JARVIS-FF data-analysis:
https://github.com/knc6/jarvis/blob/master/jarvis/colab/colab_figures/jff.JPG
  • See more in the plot-gallery below

References

Pypi, Readthedocs and Slideshare links

https://pypi.org/project/jarvis-tools

https://jarvis-tools.readthedocs.io/en/latest/

https://www.slideshare.net/KAMALCHOUDHARY4

Running the examples

Founders

Kamal Choudhary, Francesca Tavazza (NIST)

Contributors

Daniel Wheeler, Faical Yannick Congo, Kevin Garrity, Brian DeCost, Adam Biacchi, Lucas Hale, Andrew Reid, Marcus Newrock (NIST)

Plot-gallery with additional jupyter notebooks

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/RDF.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/RDF%2CPRDF%2CADF%2CDDF.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/ADF-a.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/RDF%2CPRDF%2CADF%2CDDF.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/ADF-b.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/RDF%2CPRDF%2CADF%2CDDF.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/DDF.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/RDF%2CPRDF%2CADF%2CDDF.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/bandstr.jpg

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/band_structure.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Dos.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/band_structure.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Wulff.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Wulff.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/BoltzTrap.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Boltztrap.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/kp_converg.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Convergence.ipynb

https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/en_converg.png

Notebook:https://github.com/usnistgov/jarvis/blob/master/jarvis/db/static/Convergence.ipynb
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