Updating conda to the latest version

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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Updating conda to the latest version #295

Closed moabe84 closed 1 month ago

moabe84 commented 5 months ago

Hi Philipp, Is it possible to update conda to the latest version? Currently, it's running version 2.12. Thanks.

Mostafa

corinwagen commented 2 months ago

Agreed! lmk if I can help.

pprcht commented 1 month ago

The PR is pending on conda-forge, so hopefully version 3.0.2 will be available soon via conda

One remaining issue with one of the dependencies (test-drive) but that is currently being fixed from the developers of this package!

pprcht commented 1 month ago

conda install conda-forge::crest

It's online, download on a fresh conda env and running a few test examples works for me. May require setting export OPENBLAS_NUM_THREADS=1 if you are using OpenBLAS as the LA backend, otherwise there is an ugly warning in the concurrent part. I added this info to the README.md

I'm marking the issue as complete.