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lrgresearch / gpaw-tools

gpaw-tools is a powerful and user-friendly UI/GUI tool for conducting Density Functional Theory (DFT) and molecular dynamics (MD) calculations
https://www.lrgresearch.org/gpaw-tools/
MIT License
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Is `shrinkgpw.py` necessary? #44

Open beyzalisesivdin opened 2 years ago

beyzalisesivdin commented 2 years ago

Can't we implement the feature of shrinkgpw.py in gpawsolve.py as an argument? For example -s argument. When you use this argument, calculations needed full wavefunctions (like electron density) will be done, at the end, this file will be changed with smaller one.

This is logical because if you use shrinkgpw.py, gpw file will have a new filename and -r argument will not be work. You must rename the gpw files.

sblisesivdin commented 2 years ago

We can use small gpw file size as default and full wavefunction save as an argument. For the electron density calculations, it can use full wavefunctions, but in the end, it will save smaller gpw. If the user needs full wavefunctions, he/she can use -a for example (all) to save all wavefunctions.