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

Cumulative Simulation Users

194

9 19 21 29 34 46 54 57 63 66 71 72 76 81 84 90 92 95 103 114 118 124 127 130 133 139 144 146 151 152 156 159 163 167 170 178 179 183 186 189 189 189 189 193 194

Users By Organization Type
Type Users
Unidentified 163 (84.02%)
Educational - University 29 (14.95%)
Educational - Pre-College 1 (0.52%)
Government Agency 1 (0.52%)
Users by Country of Residence
Country Users
us UNITED STATES 21 (70%)
in INDIA 3 (10%)
tr TURKEY 1 (3.33%)
br BRAZIL 1 (3.33%)
eg EGYPT 1 (3.33%)
th THAILAND 1 (3.33%)
tw TAIWAN 1 (3.33%)
cn CHINA 1 (3.33%)

Simulation Runs

872

29 71 86 110 127 187 215 237 272 280 304 314 321 341 369 386 392 404 429 502 522 538 544 552 572 588 606 616 628 630 657 667 705 723 739 820 827 845 851 859 859 859 861 870 872
Overview
Average Total
Wall Clock Time 5.13 hours 94.99 days
CPU time 1.99 minutes 14.72 hours
Interaction Time 1.81 hours 33.54 days