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materialsproject / custodian

A simple, robust and flexible just-in-time job management framework in Python.
MIT License
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VASP command with more than 1 line #272

Open JaGeo opened 1 year ago

JaGeo commented 1 year ago

It's currently not possible to use a VASP (or Lobster) command including more than 1 line (e.g., to change the number of threads within one job script).

I did not find a solution that is easy to implement yet and wanted to ask if there is an interest in such a feature and/or if someone has ideas on how to implement it.

Can anyone think of a command that could easily replace this one here? https://github.com/materialsproject/custodian/blob/202b941ab9c5d8fc3b9b9e5bb26a9e280ba1e0ea/custodian/vasp/jobs.py#L878

janosh commented 1 year ago

What's the issue with a multiline VASP command?

JaGeo commented 1 year ago

It's not working to provide a command longer than 1 line with popen.

janosh commented 1 year ago

What if we refactor cmd to be list instead of str?

JaGeo commented 1 year ago

Would this work in combination with a typical configuration file?

janosh commented 1 year ago

Sorry, didn't read carefully. Actually cmd is already a list

https://github.com/materialsproject/custodian/blob/202b941ab9c5d8fc3b9b9e5bb26a9e280ba1e0ea/custodian/vasp/jobs.py#L863