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KavrakiLab / EnGens

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Request: Docker image with initialized environment #25

Open KoubaPetr opened 5 months ago

KoubaPetr commented 5 months ago

Hi,

thank you for providing the package!

Just a minor suggestion for the convenience of use of the Docker Image.

I pulled it as a Singularity image on our cluster. Inside the container there was no Python on the $PATH. It took me a while to look around what is where until I could run source /usr/local/bin/_activate_current_env.sh . It would be convenient to have the environment already initialized.

Please correct me if I missed something. Thank you!

Petr

AnjaConev commented 5 months ago

Very good point - thank you Petr for noticing this issue and reporting it. Uninitialized docker environment does pose some challenges when running it with singularity and I was able to reproduce the issue.

We will work on fixing this.