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pnnl / isicle

In silico chemical library engine for high-accuracy chemical property prediction
BSD 3-Clause "New" or "Revised" License
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Host name error and unwanted Cascade credentials prompt #6

Closed zaid-shekhani closed 1 year ago

zaid-shekhani commented 1 year ago

I encountered an issue while attempting to run ISiCLE on my local server. After following the installation steps and setting up the necessary environment, I attempted to run ISiCLE using the command:

python isicle.py -molcs MoleculeSet.xls -metd Method.xls -dest /media/data_drive_big/zaid/ -nn 6 -nc 16 -time 00:15:00

However, the application prompted me to enter Cascade's credentials, even though I do not intend to use Cascade. Furthermore, it resulted in the following error:

Fatal Error: Host name in Cascade was not specified! Please enter Account name in Cascade. (Ex: -host NetworkID@cascade.emsl.pnl.gov)

I would like to address the following concerns:

Unwanted Cascade Credentials Prompt: I do not intend to use Cascade for my ISiCLE instance. Therefore, the prompt for Cascade's credentials is unnecessary and should be removed.

Host Name Error: The error message suggests that the host name in Cascade was not specified. However, as I want to run ISiCLE on my local server, I should not need to provide a Cascade host name. The error message is misleading in this context.

Please provide guidance/tutorial on how to proceed with using ISiCLE locally, bypassing the Cascade credentials prompt and resolving the host name error. I would appreciate any instructions or recommendations on how to successfully run ISiCLE on my local server.

Here's what I did:

  1. Installed anaconda on a local server.
  2. Created the ISiCLE environment using the command: conda create -n isicle -c conda-forge -c bioconda -c ambermd python=3.7 openbabel=2.4.1 rdkit ambertools snakemake numpy pandas yaml statsmodels.
  3. Installed NWChem using sudo apt-get install nwchem.
  4. Activated the ISiCLE environment.
  5. Installed ISiCLE using the command: pip install git+https://github.com/pnnl/isicle.
  6. Downloaded the tutorial files from the research article (link to the tutorial files: https://static-content.springer.com/esm/art%3A10.1186%2Fs13321-018-0305-8/MediaObjects/13321_2018_305_MOESM2_ESM.zip).
  7. Navigated to the directory where the "isicle_tutorials_files/input-example" folder is stored.
  8. Executed the command: python isicle.py -molcs MoleculeSet.xls -metd Method.xls -dest /media/data_drive_big/zaid/ -nn 6 -nc 16 -time 00:15:00.

I expect ISiCLE to run without prompting for Cascade credentials and to execute successfully on my local server.