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Merge pull request #255 from argonne-lcf/alvarovm-patch-1
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felker authored Jul 31, 2023
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The Vienna Ab initio Simulation Package (VASP) is a software package for performing electronic structure calculations with periodic boundary conditions. It is most commonly used that to perform density functional theory (DFT) calculations in a planewave basis using the projector augemented wave (PAW) method. A more complete description of VASP can be found [here](https://www.vasp.at).

Users must have a license to use this code on ALCF systems. More information on how to get access to VASP binaries can be found [here](https://www.alcf.anl.gov/support-center/theta/vasp).
Users must have a license to use this code on ALCF systems. More information on how to get access to VASP binaries can be found [here](
https://docs.alcf.anl.gov/theta/applications-and-libraries/applications/vasp/).

### General compiling/installing instructions provided by VASP support
Instructions and samples of `makefile.include` could be found in the [`vasp.at` wiki page](https://www.vasp.at/wiki/index.php/Makefile.include#NVIDIA_HPC-SDK_for_CPU_and_GPU).
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