From e952b91960d697b3d126d0c890acb75379d59a15 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Mon, 13 Nov 2017 14:53:30 +0100 Subject: [PATCH] reorganizing tutorials --- .../learning_atomic_charges-checkpoint.ipynb | 0 .../learning_atomic_charges.ipynb | 0 .../scripts/Visualise.py | 0 .../scripts/__init__.py | 0 .../3366_gap_no_gap_ratio.json | 0 .../band_gap_prediction.bkr | 0 .../band_gaps.npy | Bin .../classifications.npy | Bin .../coulomb_matrix.npy | Bin .../energies.npy | Bin .../ids.npy | Bin .../n_atoms.npy | Bin .../sine_matrix.npy | Bin .../sorted_coulomb_matrix.npy | Bin .../sorted_sine_matrix.npy | Bin {beaker-notebooks => cluster-x}/clusterX.bkr | 0 {example-data => cluster-x}/sige1/1/energy | 0 {example-data => cluster-x}/sige1/1/str.out | 0 {example-data => cluster-x}/sige1/10/energy | 0 {example-data => cluster-x}/sige1/10/str.out | 0 {example-data => cluster-x}/sige1/11/energy | 0 {example-data => cluster-x}/sige1/11/str.out | 0 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a/beaker-notebooks/errorbars_html.bkr b/errorbars/errorbars_html.bkr similarity index 100% rename from beaker-notebooks/errorbars_html.bkr rename to errorbars/errorbars_html.bkr diff --git a/example-data/errorbars/gpaw_monomers_unrelaxed_final.json b/errorbars/gpaw_monomers_unrelaxed_final.json similarity index 100% rename from example-data/errorbars/gpaw_monomers_unrelaxed_final.json rename to errorbars/gpaw_monomers_unrelaxed_final.json diff --git a/example-data/errorbars/periodic_table_binaries.png b/errorbars/periodic_table_binaries.png similarity index 100% rename from example-data/errorbars/periodic_table_binaries.png rename to errorbars/periodic_table_binaries.png diff --git a/example-data/errorbars/periodic_table_elemental_solids.png b/errorbars/periodic_table_elemental_solids.png similarity index 100% rename from example-data/errorbars/periodic_table_elemental_solids.png rename to errorbars/periodic_table_elemental_solids.png diff --git a/example-data/errorbars/recommended_POTCAR.dat b/errorbars/recommended_POTCAR.dat similarity index 100% rename from example-data/errorbars/recommended_POTCAR.dat rename to errorbars/recommended_POTCAR.dat diff --git a/example-data/sige1/config.pyc b/example-data/sige1/config.pyc deleted file mode 100755 index 6ee07ce5928986d4f2179946120c651b915f77f1..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 707 zcmZSn%*z$NzCI$E0SZ_d7#JKF7#NC|F)%QsFfc?hFr+XtL@_d?Ffl|iF{CgvL@_g@ zurNfiFr>0FM6ofXurj2uflxX#h=g#VY_M!PGebHvLliq$B|Ae3JBXVC<APLz1yfi- z;vkhA3@IE8QJf4ZoD5N13@Ka;QQQnE+ze4X3@JPeQM?Q(ybMu%3@LmJQTz-k{0zYw z0t^fcB^(S445<~#nI)Nd>BTY(3=H}i`MIh3C8Z_#MVW~?#riNw{iMvi5+())29LyI zHU<WUoWv5n%)DYQI8!e-wIm%H91Q7~eUk(tc8WTr=L<C-IJHpBp@f%#fgv}uA~P>N zAhjqsvm_O&Si~Wdg@J(~{e_>-@%#Ln4x|ew9u_u9cyJ)|1v3LfrVb+mgCE4LAiJC$ zeVjvm97FtrO1K#q7+fQqJwrVG+?_oAN_aqgKi44l$oNn{&yZlSK!9UVypLl@yql+w zD_FqSH3T65vN)uuG!<-Cn5(;EkV|m9k7IZV*eX{apLmdd15~bI2`9oPXIHSKuVX}f zkfV!dXfT``;P2@d5)2M9R|5!TSOT`t)i(gH$}is8-_K106mAHjSQQiz#mPm9CCM53 zrTV#vMVW~u`oWp*sqrPL#U=X5`FUxX>3Ri~;P|u2%}*)KNwovTPO%CD0|Of)8zUPt Xm}KH%<Y5$okSuIWY>Z&c!o~;yp!t$( diff --git a/example-data/sige1/config.py~ b/example-data/sige1/config.py~ deleted file mode 100755 index 00664c3..0000000 --- a/example-data/sige1/config.py~ +++ /dev/null @@ -1,29 +0,0 @@ -# ab-initio -CALCULATOR = "exciting" -EXCITINGBIN = "/home/tutorials/exciting/bin" -ENERGY_UNITS = "Ha" - -# crystal -PAR_LAT_FILE = "lat.in" -MET_LAT_FILE = "lat.in.met" -VEGARDS_LAW = True - -CELL_PAR_0 = [[0.0000, 5.4310, 5.4310], - [5.4310, 0.0000, 5.4310], - [5.4310, 5.4310, 0.0000]] - -CELL_PAR_1 = [[0.0000, 5.6580, 5.6580], - [5.6580, 0.0000, 5.6580], - [5.6580, 5.6580, 0.0000]] - - -# cluster expansion -ENERGY_CE = "mixingPerSite" -#ENERGY_CE = "total" -MAX_RADIUS = 5.0 -MAX_POINTS = 4 - -# Ground-state search -TEMP = 1000 # temperature [K] for the Metropolis sampling -MAX_N_CONF = 300 # number of configuratons to sample after the last LND structure was found - diff --git a/example-data/sige1/tmp/1484904810.52/str.out b/example-data/sige1/tmp/1484904810.52/str.out deleted file mode 100644 index 66f5cfe..0000000 --- a/example-data/sige1/tmp/1484904810.52/str.out +++ /dev/null @@ -1,22 +0,0 @@ -0.000000000000 5.487750000000 5.487750000000 -5.487750000000 0.000000000000 5.487750000000 -5.487750000000 5.487750000000 0.000000000000 -1.000000000000 0.000000000000 0.000000000000 -0.000000000000 1.000000000000 0.000000000000 -0.000000000000 0.000000000000 1.000000000000 -0.000000000000 0.000000000000 0.000000000000 Si -0.500000000000 0.000000000000 0.000000000000 Si -0.000000000000 0.500000000000 0.000000000000 Si -0.000000000000 0.000000000000 0.500000000000 Ge -0.125000000000 0.125000000000 0.125000000000 Si -0.125000000000 0.125000000000 0.625000000000 Si -0.125000000000 0.625000000000 0.125000000000 Ge -0.625000000000 0.125000000000 0.125000000000 Ge -0.125000000000 0.625000000000 0.625000000000 Si -0.625000000000 0.125000000000 0.625000000000 Ge -0.625000000000 0.625000000000 0.125000000000 Si -0.625000000000 0.625000000000 0.625000000000 Si -0.000000000000 0.500000000000 0.500000000000 Si -0.500000000000 0.000000000000 0.500000000000 Si -0.500000000000 0.500000000000 0.000000000000 Si -0.500000000000 0.500000000000 0.500000000000 Si diff --git a/example-data/sige1/tmp/cell/str1484731059.24.xml b/example-data/sige1/tmp/cell/str1484731059.24.xml deleted file mode 100755 index 33e6e75..0000000 --- a/example-data/sige1/tmp/cell/str1484731059.24.xml +++ /dev/null @@ -1,29 +0,0 @@ -<input> - <structure> - <crystal> - <basevect>0.000000000000 10.316727673349 10.316727673349</basevect> - <basevect>10.316727673349 0.000000000000 10.316727673349</basevect> - <basevect>10.316727673349 10.316727673349 0.000000000000</basevect> - </crystal> - <species speciesfile="Ge.xml"> - <atom coord="0.125000000000 0.125000000000 0.125000000000"></atom> - <atom coord="0.625000000000 0.625000000000 0.625000000000"></atom> - </species> - <species speciesfile="Si.xml"> - <atom coord="0.000000000000 0.000000000000 0.000000000000"></atom> - <atom coord="0.500000000000 0.000000000000 0.000000000000"></atom> - <atom coord="0.000000000000 0.500000000000 0.000000000000"></atom> - <atom coord="0.000000000000 0.000000000000 0.500000000000"></atom> - <atom coord="0.125000000000 0.125000000000 0.625000000000"></atom> - <atom coord="0.125000000000 0.625000000000 0.125000000000"></atom> - <atom coord="0.625000000000 0.125000000000 0.125000000000"></atom> - <atom coord="0.125000000000 0.625000000000 0.625000000000"></atom> - <atom coord="0.625000000000 0.125000000000 0.625000000000"></atom> - <atom coord="0.625000000000 0.625000000000 0.125000000000"></atom> - <atom coord="0.000000000000 0.500000000000 0.500000000000"></atom> - <atom coord="0.500000000000 0.000000000000 0.500000000000"></atom> - <atom coord="0.500000000000 0.500000000000 0.000000000000"></atom> - <atom coord="0.500000000000 0.500000000000 0.500000000000"></atom> - </species> - </structure> -</input> diff --git a/example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter b/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter similarity index 100% rename from example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter rename to face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter diff --git a/example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fm-3m.json.filter b/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fm-3m.json.filter similarity index 100% rename from example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fm-3m.json.filter rename to face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fm-3m.json.filter diff --git a/example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Im-3m.json.filter b/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Im-3m.json.filter similarity index 100% rename from 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b/soap-similiarity/SOAP_similarity.bkr similarity index 100% rename from beaker-notebooks/SOAP_similarity.bkr rename to soap-similiarity/SOAP_similarity.bkr -- GitLab