Aakash Ashok Naik

Structure graphs

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Hi Janine, - This is initial draft for getting structure_graphs . - I did add environment information from lobsterpy to graph nodes Pending - [x] Add test cases - [x]...

Update LobsterTaskDoc

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# Summary The changes in the are first step toward LOBSTER dataset available via MP # Todo - [x] decouple file pymatgen file parsing and post-processing (lobsterpy) - [x] Set...

[WIP] add draft for gruneisen workflow

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# Summary This PR aims to add a Gruneisen workflow using phonopy API # Todo - [ ] Add job to compute Gruneisen parameter to the flow - [ ]...

Fix matbench benchmark.py

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# Issue Currently, when save folds is set to True in `matbench_benchmark`, it fails with the `ind` variable not defined error. # Fix Use the `fold_ind `variable which is defined...

Calc quality analysis needs to be updated

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After merging this https://github.com/materialsproject/pymatgen/pull/3946 PR and a newer pymatgen release, calc quality analysis needs to be updated and also featurizer module

# Changes Update phonopy version # Todo - [ ] Investigate what cause the change in gruneisen parameter value leading to failure test

After merging this https://github.com/materialsproject/pymatgen/pull/3946 PR and newer pymatgen release, calc quality analysis needs to be updated as dos fingerprints methods are updated in pymatgen, which would lead to failures in...