From e3f05598a7317050efaaa01d7570c0687f6dfe42 Mon Sep 17 00:00:00 2001 From: Daniel Davies Date: Fri, 29 Apr 2016 10:28:55 +0100 Subject: [PATCH] update counting practical with latest numbers --- Combinations_practical_exercises.ipynb | 12 +++++------- Images/100atoms_ternary.png | Bin 19768 -> 0 bytes Images/100atoms_ternary.tiff | Bin 24352 -> 0 bytes Images/100atoms_threaded_quaternary.png | Bin 22128 -> 0 bytes Images/100atoms_threaded_ternary.png | Bin 19637 -> 0 bytes 5 files changed, 5 insertions(+), 7 deletions(-) delete mode 100644 Images/100atoms_ternary.png delete mode 100644 Images/100atoms_ternary.tiff delete mode 100644 Images/100atoms_threaded_quaternary.png delete mode 100644 Images/100atoms_threaded_ternary.png diff --git a/Combinations_practical_exercises.ipynb b/Combinations_practical_exercises.ipynb index 092a52f..f8df0f2 100644 --- a/Combinations_practical_exercises.ipynb +++ b/Combinations_practical_exercises.ipynb @@ -46,7 +46,7 @@ "\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" ] }, { @@ -351,13 +351,11 @@ "\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", - "\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", - "\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", "___" ] }, @@ -401,7 +399,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython2", - "version": "2.7.2" + "version": "2.7.11" } }, "nbformat": 4, diff --git a/Images/100atoms_ternary.png b/Images/100atoms_ternary.png deleted file mode 100644 index 14225e6d6fdc6c332cd1be234cf7d089c189da93..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 19768 zcmZ^}b95)q_U}E>#I|kQwllFaaXzt)iEZ1~#I~JJY}A zy{l?huT|B(Ug1g#lJGD%FyFp?gO`>PQ~vf1B<8Qp0QLRvS~k(q&s@xQtMhVuR6p04JY4<9~TetilW{B1cEH5;4$G-{Q> z_Di6VFfUS(;LpVTv_!zt1`HT2j`GNmw#$Xz-&P3<{P3K0arY0T+}VSN@9fB0MIBs? zsz&Ncex{4((`(M98x56?%Y#h(i92N#4K$e%W1W=4JrIw;peSYXj!!~YpwmjAgM}RU zf>P=96x%kq#IgAUI~mJ3_fSDGi&RKPhEvxc{xkD8)D`O^rhhe6kx|YK+KAjPdku-i z;0Si>mj@d~GsKm5E2AYDUY|MRCv5IT7{76*YDo2lOo@0Im+0J46H!))F-)zPipcJ5 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