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update counting practical with latest numbers
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Daniel Davies committed Apr 29, 2016
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12 changes: 5 additions & 7 deletions Combinations_practical_exercises.ipynb
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"\n",
"(From the blog of Anubhav Jain: www.hackingmaterials.com) \n",
"\n",
"- ** TASK: Use the cell below to arrive at the conclusion above. Hints for the formula required are below the cell.\n"
"- ** TASK: Use the cell below to arrive at the conclusion above. Hints for the formula required are below the cell.**\n"
]
},
{
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"\n",
"For a given search-space of elements, the number of combinations in the output has decreased each time we've applied a filter. However, the time taken to carry out the calculation has increased. This highlights a fundamental trade-off, however there are some clever coding techniqes that can be used to considerably speed things up. \n",
"\n",
"By employing multi-threading and reworking the above code to reduce the number of times it has to look up element properties from other files, the time taken to carry out the same ternary 'Ion count' for 100 atoms was reduced from ~ 1 hour to just 8 seconds (carried out on the same workstation)!\n",
"By employing multi-threading and reworking the above code to reduce the number of times it has to look up element properties from other files, the time taken to carry out the ternary count including checks for charge neutrality and electronegativity for 103 elements was reduced from ~ 1 hour to just 26 seconds (carried out on the same workstation)!\n",
"\n",
"<img src = 'Images/100atoms_threaded_ternary.png'>\n",
"Furthermore, a quaternary count for 103 atoms took only 2 hours. This was reducecd to 40 minutes using a 16-core workstation. The code used to carry out these calculations is available in the examples folder of the [main smact repository.](http://www.github.com/WMD-group/SMACT)\n",
"\n",
"Furthermore, a quaternary 'Ion count' for 100 atoms took only 15 minutes.\n",
"\n",
"<img src = 'Images/100atoms_threaded_quaternary.png'>\n",
"N.B. For the numbers quoted above the stoichiometry of each site was also allowed to vary between 1 and 8 which significantly increasese the number of combinations (see below). \n",
"___"
]
},
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"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython2",
"version": "2.7.2"
"version": "2.7.11"
}
},
"nbformat": 4,
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