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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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MECP Issue #172

Open abedisyedaliabbas opened 1 year ago

abedisyedaliabbas commented 1 year ago

Hello,

Whenever I try to run MECP using the following keywords:

crest --input input.toml

It always just do the normal optimization for me and never use the .toml file as user input. Can you please help me figure out the issue?

i just try to reproduce the benzene results from the documentations page and it only gives me a normal conformational search. https://crest-lab.github.io/crest-docs/page/examples/mecp/mecp_opt.html

pprcht commented 1 year ago

Hi, the .toml stuff is only present in the development version, so if you are using 2.12 the program doesn't know anything about it. You will need to built the version from the respective source, as mentioned here: https://crest-lab.github.io/crest-docs/page/releases/release_preview.html

abedisyedaliabbas commented 1 year ago

I am not able to see the dev version 3.0.

![Uploading Capture.JPG…]()

pprcht commented 1 year ago

Are you looking in the right repository? I had a colleague double-check, it's definitely visible. https://github.com/crest-lab/crest/tree/3.0dev

github-actions[bot] commented 4 days ago

This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.