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nwchemgit / nwchem-dockerfiles

files to create Docker containers
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nwpw_input is not in this build of NWChem #102

Closed RiccardoRomagnoli closed 1 year ago

RiccardoRomagnoli commented 1 year ago

Hello,

I'm trying to use the nwpw method with the nwchem docker image version 7.2 . When using nwpw method seems like the module is not present in the build (output: nwpw_input is not in this build of NWChem) despite the fact that in the dockerfile I see NWCHEM_MODULES=all python

Why is that? How can I successfully use nwpw with a docker image of NWChem?

edoapra commented 1 year ago

@RiccardoRomagnoli thank your for filing this issue. The new 7.2.0 image does contain the nwpw module.

ghcr.io/nwchemgit/nwchem-720:amd64@sha256:c848376df8f486eae60e646d58cd46b9a78ae9ffd14ae922ea01aac045d1907b
RiccardoRomagnoli commented 1 year ago

Thanks, nwpw is now working fine!