Molcas Forum

1sVishnu_sk

Member

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.

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 93

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)