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TREX-CoE / trexio_tools

Set of tools for trexio files
BSD 3-Clause "New" or "Revised" License
18 stars 8 forks source link

Removed two input variables #16

Closed kousuke-nakano closed 1 year ago

kousuke-nakano commented 1 year ago

Hi @q-posev ,

I have fixed the bug!

Now, both commands work:

trexio convert-from -t pyscf -i diamond_single_k.chk trexio_k_single.h5
trexio convert-from -t pyscf -i diamond_k_grid.chk trexio_k_grid.h5

I have found a problem.

When I repeated the above commands, the upper one removed the existing HDF5 file, while the lower one did not. 

trexio convert-from -t pyscf -i diamond_single_k.chk trexio_k_single.h5
TREXIO file trexio_k_single.h5 already exists and will be removed.

trexio convert-from -t pyscf -i diamond_k_grid.chk trexio_k_grid.h5

I think this is because the names of the generated HDF5 files are different from the input values.

15

q-posev commented 1 year ago

Thanks for fixing that @kousuke-nakano ! You are right, we only remove one TREXIO file which is trexio_filename CLI argument. I will merge this PR and will fix it in the original one.