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Use the module name vaspkit to discover versions available and to load the application.
When the module is loaded, it sets up the following two environment variables:
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VASPKIT_UTILITIES_PATH
# Points to a python conda environment that includes the various package dependencies.
PYTHON_BIN |
The VASPKIT, comes with a configuration file that needs to be copied into your home folder:
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cd ~
cp /apps/u/opt/linux/vaspkit/<version>/how_to_set_environment_variables_arcc .vaspkit |
You’ll notice within the .vaspkit file that the VASPKIT_UTILITIES_PATH and PYTHON_BIN settings are commented out. This is because these are set by loading the modulealready appropriately set to the version being used.
The PYTHON_BIN variable points to a python conda environment hat contains the various package dependencies required.
You will need to edit the .vaspkit file according to your needs. For example, which version of VASP are you using, and folder locations for LDA, PBE and GGA paths:
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There is also some details on using PBS to submit jobs. Remember that we use Slurm, and these details will need to be updated accordingly.
Since using VASPKIT is out of our domain knowledge, we are happy to work with a user on how best to achieve this.
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