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ulissigroup / vasp-interactive

GNU Lesser General Public License v2.1
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Allow more types of `process` #3

Closed alchem0x2A closed 1 year ago

alchem0x2A commented 3 years ago

Currently the process inside VaspInteractive is a Popen subprocess on the same OS. It is possible to separate VaspInteractive with the host system, consider the following situations:

  1. Vasp subprocess is maintained inside a kubernetes pod / docker container, isolated from the current python process.
  2. The vasp subprocess is running on a remote server via ssh

This can be beneficial if the optimizer is also computation demanding (e.g ML training) since VaspInteractive occupies 100% cpu time. instead of stdio, named file io should be used in this case

alchem0x2A commented 3 years ago

13 partially adds support for k8s pods, can be more robust though. keep issue open for future comments

alchem0x2A commented 1 year ago

better option would be to use the iPi protocol but beyond the scope of this repo. Close