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Speed up CFID #135

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knc6 opened this issue Nov 20, 2020 · 0 comments
Open

Speed up CFID #135

knc6 opened this issue Nov 20, 2020 · 0 comments

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@knc6
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knc6 commented Nov 20, 2020

from jarvis.core.atoms import Atoms
a=Atoms.from_poscar('POSCAR')
from jarvis.ai.descriptors.cfid import CFID
desc=CFID(a).get_comp_descp()

####################################Example POSCAR#########################################
P4O24C2N4H40
1.0
13.18 0.0 0.0
0.0 9.275 0.0
0.0 0.0 6.245
P H C N O
4 40 12 4 24
Cartesian
12.9448688 0.053887750000000005 1.4161162
6.825131199999995 9.221112250000001 4.5386162
6.354868800000005 4.583612250000001 4.828883800000001
0.235131200000001 4.69138775 1.7063838000000002
5.113839999999999 8.162 0.18110500000000015
4.085800000000006 8.10635 3.38479
2.6755399999999923 7.948675 2.4105700000000003
1.489339999999994 7.0861 4.47142
2.662359999999999 7.151025000000001 5.277025
1.9770000000000045 5.69485 5.139635
3.874920000000006 5.741225 3.80945
9.305079999999993 1.103725 5.558050000000001
13.166820000000001 2.6248250000000004 1.3239400000000001
0.3426799999999974 4.0068 3.615855
1.4761600000000012 1.113000000000001 3.303605
2.504199999999999 1.168649999999999 0.2622899999999999
3.914460000000002 1.3263250000000002 5.53307
5.10066 2.1889 1.3489200000000001
3.9276400000000007 2.123975000000001 2.154525
4.613000000000001 3.580150000000001 2.017135
2.7150799999999995 3.5337750000000003 0.68695
3.993539999999999 3.570875 6.05765
6.576820000000007 2.0126750000000007 4.921060000000001
6.932679999999997 0.6307000000000006 2.629145
8.066160000000002 3.5244999999999993 2.941395
9.094199999999994 3.468850000000001 5.98271
10.504460000000007 3.311175 0.71193
11.690660000000006 2.4486000000000003 4.89608
10.51764 2.513524999999999 4.0904750000000005
11.202999999999996 1.057349999999999 4.227865
6.247320000000003 5.268200000000001 0.493355
6.603179999999993 6.650175 4.44644
2.596459999999989 5.704125 2.9351499999999997
10.6758 5.806150000000001 2.8602100000000004
13.193179999999998 -2.012675 1.79856
12.83732 -0.6307 -0.493355
11.70384 5.750500000000001 6.063895
9.26554 5.963825000000001 3.83443
8.07934 6.8264000000000005 1.77358
9.25236 6.761475 0.967975
8.567 8.21765 1.105365
10.464920000000001 8.171275 2.43555
10.58354000000001 1.066625 0.18735000000000018
9.186459999999999 8.208375 3.3098500000000004
8.827964 7.3476550000000005 1.571242
10.994756 6.739215000000001 4.6194265
10.107742 6.434995 3.4559830000000002
10.942035999999995 1.9273449999999999 4.693742
9.662258000000003 2.8400050000000006 0.33348300000000003
8.775244000000011 2.535785000000001 1.4969265000000003
3.5177419999999957 7.477505000000001 2.789017
4.404755999999989 7.173285 1.6255734999999998
2.237964000000005 6.564845 4.673757999999999
3.072257999999998 1.7974949999999998 5.911517
4.352036000000001 2.7101550000000003 1.551258
2.185243999999999 2.101714999999999 4.7480735
3.490064000000002 3.023650000000001 0.3834430000000001
10.08006399999999 1.6138499999999993 5.861557
3.09993600000001 6.25135 3.5059430000000003
9.689936 7.66115 2.739057
1.7194628000000032 4.7515825 1.6299450000000002
12.664662000000002 5.8775675000000005 1.1690639999999999
11.537771999999999 7.811405 4.753694
6.918182000000008 5.826555 4.077985
11.092288 5.7310225 5.4262805
13.38429 -0.07234499999999999 -0.0843075
11.4605372 0.1140825 1.4925549999999999
13.695337999999998 1.2400675 1.9534360000000002
13.508181999999998 -1.1890550000000002 2.1670149999999997
12.97571 4.565155000000001 3.2068074999999996
2.0877119999999985 1.093522500000001 3.9412195
8.677712000000003 3.543977499999999 2.3037805000000002
8.232228000000012 1.4635949999999995 1.631194
6.3857100000000075 0.07234500000000027 3.0381925
8.309462799999991 9.1609175 4.615055
6.074662000000007 8.0349325 5.075936
6.261817999999992 1.1890550000000009 5.289515
4.947771999999987 6.101095000000001 1.491306
4.502287999999996 8.1814775 0.8187194999999999
6.794289999999992 4.7098450000000005 0.0843075
4.870537200000008 4.523417500000001 4.752445
7.105337999999993 3.3974325 4.291564
1.6422280000000005 3.173905000000001 4.613806
12.851818000000002 3.4484450000000004 0.9554850000000001
#####################################################

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