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#1 2024-11-01 11:18:01
- 1sVishnu_sk
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- Registered: 2024-10-30
- Posts: 5
How to run pymolcas with python?[PES SCAN}
is there a way to run pymolcas by integrating with python. i need to run relaxed scan varying the bond length and optimising geometry. how should i go about it.
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#2 2025-01-25 11:51:23
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 87
Re: How to run pymolcas with python?[PES SCAN}
I've tried that. There are different ways, but the most solid one is to make your python code subprocess-call pymolcas (python calling another python, yeah) - that will save you from all kinds of odd issues. Alternatively, get into EMIL scripting - those are quite powerful (basically a bash with native floats). Not without its own oddities, but still.
https://molcas.gitlab.io/OpenMolcas/sph … /emil.html
Last edited by andrewshyichuk (2025-01-25 11:51:52)
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