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nwchemgit / nwchem-dockerfiles

files to create Docker containers
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Is amber gromacs downloaded as a dependency along with NWChem? #8

Closed anubhav0fnu closed 4 years ago

anubhav0fnu commented 4 years ago

This one? I'm currently using nwchem-6.8.1, also could you please point to me where you download the AMBER dependencies? in Dockerfile or part of the nwchem-6.8.1 source code would be helpful? Also which version of GROMACS you're using, how to obtain version? @nwchemgit @bayesfactor @edoapra @ajaypanyala

edoapra commented 4 years ago

These repository contains just NWChem docker images. I have never used either AMBER or GROMACS. You might want to contact the authors of the paper describing the NWChem/AMBER interface, instead https://doi.org/10.1002/jcc.24804

anubhav0fnu commented 4 years ago

These repository contains just NWChem docker images. I have never used either AMBER or GROMACS. You might want to contact the authors of the paper describing the NWChem/AMBER interface, instead https://doi.org/10.1002/jcc.24804

@edoapra , thank you so much. There are so many dockerfiles in this repo, could the maintainers of the nwchemgit/nwchem-dockerfiles repo write a piece of sufficient information on the main README.md as in what each Dockerfile deliveres? It would be very helpful for other developers.

On a quick search NMchecm on docker hub, it brings in 42 different images and a very few have good README.md to as a starter.

edoapra commented 4 years ago

@anubhav0fnu I am not sure what is NMchecm that you are referring to ...

Anyhow, probably the most portable and complete docker NWChem image can be built with what is in https://github.com/nwchemgit/nwchem-dockerfiles/tree/master/nwchem-700.mpipr

The corresponding image is https://hub.docker.com/repository/docker/nwchemorg/nwchem-700.mpipr

anubhav0fnu commented 4 years ago

not sure what is

I'm sorry,my bad, that was a typo NMchem I was taking about.