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Create a pymatgen based VaspCalculation parser #46

Closed

8 tasks done

DropD opened this issue Oct 27, 2017 · 0 comments

Closed

8 tasks done

Create a pymatgen based VaspCalculation parser #46

DropD opened this issue Oct 27, 2017 · 0 comments

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feature p1 - important

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VaspImmigrant - Import Phonondb

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DropD commented Oct 27, 2017 •

edited

unittests for BaseParser
write very basic PymatgenParser with tests: kpoints and structure output nodes
test PymatgenParser with broken xml -> make vasprun parser read unfinished vasprun.xml #35
add forces output node & tests
add energies output node & tests
add bandstructure output node & tests
add DOS outupt node & tests
add born charges, epsilon & tests

DropD self-assigned this

DropD added feature p1 - important wip labels

DropD added this to the Add pymatgen based Vasp parser milestone

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pmg-vasprun-parser: add output_parameters node with energy and other properties #52

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DropD added this to To Do in VaspImmigrant - Import Phonondb via automation

DropD moved this from To Do to Done in VaspImmigrant - Import Phonondb

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