Unfortunately, as the I-TASSER code isn’t freely available for download, it’s not possible for us to add this package to the Gridware library. However, one option may be to use the customization feature of Flight Compute to automate the installation of I-TASSER when the cluster is started.
The Flight Compute docs outline how cluster customization works. Here is an outline of the steps you may need to follow which might be helpful:
- Determine what the name of the customization bucket for your AWS account is, e.g.:
[alces@login1(cluster1) ~]$ alces about customizer
Customizer bucket prefix: s3://alces-flight-a1i0ytdmvzv3ztv3/customizer
- Download the code manually from the Zhang Lab site, and upload to your S3 customization bucket at, say
- Create a customization script on the cluster,
install-itasser.sh that retrieves and installs the software. We’d recommend extracting the archive into the
/opt/apps area, which is exported via NFS to all compute nodes. Perhaps something like this (though I imagine there are extra steps that you may also need to include):
s3cmd get s3://alces-flight-<your id>/apps/I-TASSER5.0.tar.bz2 /tmp/I-TASSER5.0.tar.bz2
tar xjf /tmp/I-TASSER5.0.tar.bz2
- Push the customization script to your customization bucket (NB. this step requires Flight Compute 2017.1r1 or higher; if you’re using an older release, please follow the manual instructions as outlined in the docs):
[alces@login1(cluster1) ~]$ alces customize push install-itasser.sh
Pushing install-itasser to repository account...
Updating repository index...
Repository index updated.
- Verify your script operates as expected:
[alces@login1(markt-cluster1) ~]$ alces customize apply account/install-itasser
Running event hooks for install-itasser
Running configure hook: /opt/clusterware/var/lib/customizer/account-install-itasser/configure.d/install-itasser.sh
- When launching future clusters, specify
install-itasser in the “Customization profiles to enable” parameter to instruct Flight Compute to automatically execute the script when the cluster is launched.
Let us know how you get on!