smclucky
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2
issues of
smclucky
### Describe the bug I have carried out a "cell-relax" calculation for a system containing 2 Li atoms using the LCAO basis set. This calculation was performed using 32 cores....
Feature Discussed
I attempted to utilize the CP2K package for implementing DPGEN2, but encountered the following error: ``` raise ArgumentValueError( dargs.dargs.ArgumentValueError: [at location `fp`] get invalid choice `cp2k` for flag key `type`....