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refactor EAM family of potentials to convert the potential data and leave compute functions alone

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 15:48:46 -04:00
parent cd6de39319
commit c989db60a7
20 changed files with 194 additions and 117 deletions
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2
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
epsilon: 5e-12
epsilon: 7.5e-12
prerequisites: ! |
pair eam/alloy
pre_commands: ! |

136
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 12:21:28 202
date_generated: Thu Jun 25 15:30:51 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -1785.33573859861
init_coul: 0
init_stress: ! |2-
6.8043301174260876e+02 6.7297960563392814e+02 5.1465006825794148e+02 1.8121853680468470e+02 -2.1539743820875277e+01 1.9524563154150002e+01
6.8043301174259739e+02 6.7297960563391212e+02 5.1465006825793432e+02 1.8121853680469485e+02 -2.1539743820861840e+01 1.9524563154151586e+01
init_forces: ! |2
8 -5.7350284149736330e+00 -3.5278567560874443e+01 -1.2945450320412640e+01
11 -1.8097851375140980e+01 -1.4526564839672064e+01 1.4745586739826204e+00
13 1.1989580066352726e+01 1.5624364891747614e+01 -9.7439139691504693e+00
18 -9.0623448888490387e+01 -3.6012980670112576e+01 -4.4206358603666501e+01
29 3.4315696679076396e+01 8.0626370079553396e+01 -8.5024543289521013e+00
4 9.8106599747869279e+00 -2.2423551582736319e+01 -2.2394700365570433e+01
9 -9.7103731975162759e+00 -6.9064607099456907e+00 -2.1661283927309154e+00
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22 -6.5675672460426817e+00 -4.7649450274483343e+01 1.9724013269226797e+00
25 5.9273822696594969e+01 3.4630131644831422e+01 -2.9728016814693259e+00
3 -2.1730644235859216e+01 2.5556005146055760e+01 -1.3958230488587253e+01
10 -6.4920942773011525e+00 -2.5683534959193071e+00 -1.6573064725960148e+01
16 5.4866106162193233e+01 -2.6559412741295208e+01 -1.9741676495696840e+01
21 3.5877005997488183e+01 4.1948795376443414e+01 2.6549358660122181e+01
26 -3.5041054144369639e+01 -3.8690624501419450e+01 2.3990991622027806e+01
7 -2.5368323752592307e+01 2.9810504132179005e+01 -1.2638531317689136e+01
12 3.6951069676947391e+01 -2.1917541992302780e+01 -1.3427277677717386e+01
17 1.0715624362333520e+01 4.5671651640195430e+00 2.1824770610295943e+01
30 -1.1158262405265202e+01 1.5645450981202710e+01 -1.6793195768739118e+01
2 -2.1575934430935404e+00 -4.8375617933444817e+00 1.1868004064203934e+01
19 -5.6881035489194680e+01 -7.2486978424463430e+01 8.5346400279857910e+00
24 1.0635249022606750e+02 4.8261805685831284e+01 5.3930408354404207e+01
27 4.5450128358509145e+00 8.5625984164019862e+00 1.8060331715182323e+00
6 -1.2960045695800067e+01 1.4917602053254301e+01 -1.1634623653328422e+01
20 1.2523060387802282e+01 -1.1092095621988207e+01 7.3361549932762884e+00
31 -1.9746718194509807e+01 -3.1423401701143170e+01 5.6625794900274066e+01
5 -1.7188199887454910e+01 1.3020595354000861e+01 1.1713947051591163e+01
28 -8.4196479821809760e+00 5.9390977389997683e+00 2.9015171484291682e+00
32 -6.0270099286642754e+01 -3.5352975667083264e+01 -1.5579017839725660e+01
1 8.7363936089740726e+00 -4.0061891709817560e-01 -5.2750678284796697e+00
14 1.1426402460118702e+01 -9.4966708566730240e+00 3.1977067658210842e+01
23 2.8557983431931344e+01 4.2922771735634534e+01 -8.2298364085558333e+00
run_vdwl: 2931.52455331078
8 -5.7350284149741624e+00 -3.5278567560873412e+01 -1.2945450320411185e+01
11 -1.8097851375135637e+01 -1.4526564839671716e+01 1.4745586739847019e+00
13 1.1989580066351607e+01 1.5624364891748142e+01 -9.7439139691488030e+00
18 -9.0623448888489833e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
29 3.4315696679075806e+01 8.0626370079554022e+01 -8.5024543289523695e+00
4 9.8106599747837144e+00 -2.2423551582732831e+01 -2.2394700365566653e+01
9 -9.7103731975151177e+00 -6.9064607099453728e+00 -2.1661283927312738e+00
15 -1.7792920650091148e+01 3.5590552950398063e+01 -2.5723318396810825e+01
22 -6.5675672460417749e+00 -4.7649450274482049e+01 1.9724013269199872e+00
25 5.9273822696594358e+01 3.4630131644829056e+01 -2.9728016814706639e+00
3 -2.1730644235860989e+01 2.5556005146056687e+01 -1.3958230488587832e+01
10 -6.4920942773028782e+00 -2.5683534959198733e+00 -1.6573064725963313e+01
16 5.4866106162193525e+01 -2.6559412741299443e+01 -1.9741676495697597e+01
21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124593e+01
26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
7 -2.5368323752589127e+01 2.9810504132177154e+01 -1.2638531317689472e+01
12 3.6951069676944783e+01 -2.1917541992301505e+01 -1.3427277677714791e+01
17 1.0715624362332361e+01 4.5671651640165596e+00 2.1824770610292802e+01
30 -1.1158262405262283e+01 1.5645450981201234e+01 -1.6793195768740460e+01
2 -2.1575934430928174e+00 -4.8375617933428616e+00 1.1868004064201370e+01
19 -5.6881035489195945e+01 -7.2486978424465079e+01 8.5346400279864998e+00
24 1.0635249022606776e+02 4.8261805685832684e+01 5.3930408354403887e+01
27 4.5450128358507476e+00 8.5625984164024569e+00 1.8060331715170475e+00
6 -1.2960045695799433e+01 1.4917602053253173e+01 -1.1634623653327418e+01
20 1.2523060387800900e+01 -1.1092095621986928e+01 7.3361549932744214e+00
31 -1.9746718194509153e+01 -3.1423401701143103e+01 5.6625794900273178e+01
5 -1.7188199887458431e+01 1.3020595354001873e+01 1.1713947051593561e+01
28 -8.4196479821767927e+00 5.9390977389974946e+00 2.9015171484281339e+00
32 -6.0270099286644097e+01 -3.5352975667087023e+01 -1.5579017839726889e+01
1 8.7363936089779717e+00 -4.0061891709735753e-01 -5.2750678284773072e+00
14 1.1426402460118315e+01 -9.4966708566757614e+00 3.1977067658213787e+01
23 2.8557983431932612e+01 4.2922771735639678e+01 -8.2298364085589899e+00
run_vdwl: 50833.2095623296
run_coul: 0
run_stress: ! |2-
9.6470753360704439e+03 6.5655870202735778e+03 5.9189398052270180e+03 -1.6497484634929842e+03 -2.2009650113659050e+03 3.4511527287383035e+02
1.1422757276809528e+06 6.4698538309370587e+05 4.1051148563743639e+05 9.5363304679864508e+04 -1.8362039585635712e+05 -1.1661012466179539e+05
run_forces: ! |2
8 9.3219728704606496e+02 1.1754507777665833e+03 5.4842925965041331e+01
11 -8.7536724592016128e+01 6.3538302245818016e+01 -1.2855191800452761e+01
13 -8.9465463856762298e+01 1.6068996122273487e+02 -1.5179241087127008e+02
18 1.1324869619498050e+02 2.2922730461361110e+02 -5.8958250201758540e+02
29 -6.2287735312568373e+02 -9.2410100867253433e+01 6.4962518201969613e+02
4 -1.2292654776890547e+01 -1.9801605231904237e+01 6.8703838211237898e+00
9 2.2560510072525094e+03 -3.3819889216677202e+03 -6.0036856190769322e+02
15 -2.9980021108770069e+02 -9.6067965595592614e+02 -1.0297066649400588e+03
22 8.5296077775941122e+00 -7.9329724718513184e-01 3.7858356998163472e+01
25 2.0635194114489099e+02 -3.9244607238174910e+02 -7.9082776538637816e+01
3 -9.3154154406981306e+01 -3.0880545941974270e+02 1.1657197230656188e+02
10 1.0417628035737142e+01 9.5166241580519078e+00 -1.5993325842278098e+01
16 -1.4932109900107500e+03 -9.6621113088967434e+02 1.5055739940566230e+01
21 3.3807694926102457e+01 -1.0982950545660252e+01 -1.3462734872223299e+01
26 -1.2841901983417290e+02 -1.6178548378645780e+02 -1.3365878119078800e+03
7 1.6031168264066885e+03 1.1029164542245007e+03 5.0414597521932997e+01
12 1.0525551534643971e+03 7.4262127401349673e+01 -4.5416858566065127e+02
17 -3.3301050400782842e+03 3.3421320128432008e+03 1.0101186951131381e+03
30 -5.6501460297446876e+01 4.2881449717826109e+02 -1.3958146805519362e+02
2 -3.0372690475978021e+02 -4.6931167715495590e+01 2.9442792753614401e+02
19 1.8952391042117915e+03 -1.2047624890674313e+03 2.1261401027122699e+02
24 -1.5370029673870897e+02 2.1128500541794885e+01 4.1251326301377708e+02
27 -2.0907415042452735e+03 9.1380256021031573e+02 2.8615377255685723e+02
6 -1.3595166594907950e+00 -1.5740190822057512e+00 -3.0322738534176530e+01
20 -3.5063181588807808e+01 2.1483978786156960e+01 -2.3084370543254571e+00
31 3.1152178327873571e+01 -2.8422599068977743e+01 1.5911336520082946e+01
5 1.3375345652022935e+01 1.3073857390039526e+01 8.2964302662197085e+00
28 1.0836876185929509e+02 1.5461358231631482e+02 1.3490043613105404e+03
32 -7.5900898767159548e+00 -4.1578510745986472e+00 -1.1120464673161598e+01
1 2.2401747878321196e+01 1.0286896229212971e+01 -9.1131289953480943e-01
14 4.5431872831258465e+02 -5.6767200786360370e+01 -9.8660026480658345e+01
23 6.4412857444613323e+01 -8.2417432339603934e+01 4.6226058894708487e+01
8 -7.4661838460394447e+03 -1.1211419092422286e+03 -9.9785680647352237e+03
11 -1.2156739748086065e+03 -2.5965260670035150e+03 1.0931787195989891e+03
13 1.8896681608362815e+00 4.8691607259253615e+00 -1.2350445460364599e+00
18 9.6833281561496918e+01 2.3040573196963848e+02 -5.8045206738908905e+02
29 -1.1522875720670490e+04 2.1859177429597104e+04 6.6026924351739190e+03
4 8.2866585144562814e+03 2.1987889627894292e+03 -7.3269584596262430e+03
9 -4.6751202227701178e+04 -4.5455389599126109e+04 6.9310666457731364e+04
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25 -6.2964336519821500e+05 1.0487031227925362e+06 -4.2163928496550000e+05
3 -3.9919676312365680e+05 -2.9469092131577781e+05 4.7182000013219666e+04
10 1.7089467526999904e+03 1.5998419382683467e+03 3.7660701226776023e+03
16 -6.0049578751180682e+05 6.0547722741760917e+04 2.7117954880042706e+05
21 -6.4190745440347127e+03 -5.4746193210828164e+02 9.9912667127815421e+03
26 -1.2400361710263705e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
7 -4.4527084366605749e+01 1.2083311421562247e+02 1.4090365320304585e+02
12 -9.1471177123676614e+02 8.8769239275791806e+03 2.4590954021189188e+02
17 1.0955176820986494e+06 -7.3097457868150948e+05 3.0732902700087230e+05
30 -8.8479117293965359e+00 3.9144652621120715e+00 -2.5741472917180555e+00
2 -7.6357102464059466e+01 1.1233035238477746e+03 -6.8826275473684859e+02
19 1.7252084357421222e+03 -1.1971214382248461e+03 9.6479329686047180e+01
24 -9.4115440774054568e+03 1.4868082917729369e+04 9.5344712883688553e+03
27 -2.0206241875051235e+03 8.9736344917421525e+02 2.7371544379914644e+02
6 -8.7269440254898427e+00 -4.2871068258170384e+00 -2.8071174977249303e+01
20 1.3147736477952498e+04 4.5528169367928713e+03 1.4550409304372299e+04
31 1.6062724190796675e+02 -3.5009702848199751e+01 1.5780906691469211e+01
5 4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
28 1.2720985720833841e+02 1.6004798320652958e+02 1.3546485540637436e+03
32 -1.5462086679694039e+03 -9.9085693678647149e+03 -6.7979735229861799e+03
1 -6.8825417922686677e+02 -6.9446834170851020e+01 -8.7132365430256550e+02
14 3.2489354130384271e+01 -1.8199012589513091e+00 -1.2103425811994843e+01
23 9.7820842419642543e+02 -3.4289927091667496e+03 1.0679111325906679e+03
...

2
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
epsilon: 5e-12
epsilon: 7.5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! |