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

280

9 19 21 29 34 46 54 57 63 66 71 72 76 81 84 90 92 95 103 114 118 124 127 130 133 139 144 146 151 152 156 159 163 167 170 178 179 183 186 189 189 189 189 193 197 205 208 208 209 210 215 218 223 224 230 232 234 235 237 237 240 243 246 251 253 253 261 263 264 264 267 270 271 273 273 274 276 278 280

Simulation Runs

1,112

29 71 86 110 127 187 215 237 272 280 304 314 321 341 369 386 392 404 429 502 522 538 544 552 572 588 606 616 628 630 657 667 705 723 739 820 827 845 851 859 859 859 861 870 878 902 907 907 913 915 926 933 945 951 967 973 979 981 985 987 997 1007 1012 1026 1030 1030 1062 1068 1070 1070 1076 1086 1088 1094 1094 1096 1104 1108 1112
Overview
Average Total
Wall Clock Time 29.95 days 17221.81 days
CPU time 1.6 minutes 15.35 hours
Interaction Time 1.54 hours 36.97 days