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Instructions

This simplified tutorial use the Kestrel (HPC@NREL) as an example

Written by Cheng-Wei Lee (clee2 [at] mines [dot] edu)

The very first step is to log into Kestrel. Since there is no external login nodes available yet, you need to use login the SSH gateway first via

[user name] is your user account

-AY is for X11 forwarding and is optional

Once on the ssh gateway, you can log into Kestrel by

there are multiple login nodes for Kestrel, e.g. kl1 and kl2

Once on the login nodes of Kestrel, we can load the following modules

We only need anaconda3 to set up pylada. The rest are the libraries used to compile VASP and thus needed to run VASP

We need to use the specific mpi, which can be different from the default one

Once anaconda is loaded, we can now use conda to create a python virtual environment

[name] is the user defined name for the virtual environment

python 3.9 has been working fine for pylada and pymatgen

Once the virtual environment is set up, we can activate it via

This requires the module of anaconda3 being loaded

With the environment set up, we also need git to install pylada

Now with everything set up, we can follow the instruction on the

(We use pip to install pylada)

One common error message is likely due to lack of compiler

Once the pylada is installed, we need to create a file name "ipython_config.py" with the path of

And it needs to have the following content

In order to submit jobs using pylada, we also need the following file at home directory

with the following content

There are two places requiring modification

[user name] is your account
[path to virtual environment] is the path to your python environment. you can check the python by