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DO NOT MERGE: Workflow/firetasks for Equation of state thermal (request for review)#18
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ctoher wants to merge 13 commits intomaterialsproject:masterfrom
Closed
DO NOT MERGE: Workflow/firetasks for Equation of state thermal (request for review)#18ctoher wants to merge 13 commits intomaterialsproject:masterfrom
ctoher wants to merge 13 commits intomaterialsproject:masterfrom
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superseded by #19 |
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Pull request for review of workflow and firetasks for equation of state thermal properties code for Materials Project.
FAO: Patrick Huck, Donny Winston, Joey Montoya, Kristin Persson
Code is in: mpworks/workflows/snl_to_wf_eos_thermal.py and mpworks/firetasks/eos_thermal_tasks.py; modification to mpworks/drones/mp_vaspdrone.py
Branch eos_thermal_pmg4 is implemented to work with pymatgen 4 (MPWorks branch pmg4)
Fits E(V) data to equations of state and Debye-Grueneisen model to obtain thermal properties.