Aakash Ashok Naik

[Bug]: VASP GAMMA version not used when KSPACING is set in INCAR

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### Code snippet _No response_ ### What happened? 1. Am trying to run some VASP calculations using atomate2 , where I explicitly set KSPACING in the INCAR 2. Custodian is...

Is it possible to use Modnet with gpu acceleration ?

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Hi @ml-evs , @ppdebreuck , I have been trying to use Modnet with GPU. But cannot get it to work. I had to use a different tensorflow version than pinned...

Support for LOBSTER 5.1.0 outputs parsing

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### Feature Requested Support for LOBSTER 5.1.0 outputs file parsing. Once added, downstream lobsterpy package and LOBSTER workflow in atomate2 can also be used. ### Proposed Solution The LOBSTER output...

Add new functions/methods to featurize module

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Closes #329 # Changes - [x] Add ultiliy functions to compute reduced masses, electronegativity and sort dict by values - [x] Add the possibility to modify default lobsterpy kwargs in...

Add new features like icohps weighted by reduced masses, bond specific dataframe, possibility to work with kwargs