High Throughput DFT Calculation Resources

Python functions / libraries / other resources useful for running High Throughput (query-based) DFT calculations on nanoHUB

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Version 1.0 - published on 20 Oct 2017

doi:10.4231/D3599Z40K cite this

This tool is closed source.

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Usage

World usage

Location of all "High Throughput DFT Calculation Resources" Users Since Its Posting

Simulation Users

100

9 19 21 29 34 46 54 57 63 66 71 72 76 81 84 90 92 95 100

Users By Organization Type
Type Users
Unidentified 82 (82%)
Educational - University 17 (17%)
Educational - Pre-College 1 (1%)
Users by Country of Residence
Country Users
us UNITED STATES 13 (72.22%)
in INDIA 2 (11.11%)
tw TAIWAN 1 (5.56%)
eg EGYPT 1 (5.56%)
th THAILAND 1 (5.56%)

Simulation Runs

415

29 71 86 110 127 187 215 237 272 280 304 314 321 341 369 386 392 404 415
Overview
Average Total
Wall Clock Time 2.25 hours 21.18 days
CPU time 1.56 minutes 5.87 hours
Interaction Time 1.98 hours 18.65 days