update all force style reference results after refactoring of test codes (db289ba0) · Commits · 郑智淋 / lammps

unittest/force-styles/tests/angle-charmm.yaml

+39 −39

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Sat May 30 17:49:19 202
		lammps_version: 30 Jun 2020
		date_generated: Sun Jul 12 19:14:28 202
		epsilon: 2.5e-13
		prerequisites: ! \|
		atom full
		@@ -14,73 +14,73 @@ angle_coeff: ! \|
		2 46.1 111.3 0.0 0.000
		3 40.0 120.0 35.0 2.410
		4 33.0 108.5 30.0 2.163
		equilibrium: 4 1.92161 1.94255 2.0944 1.89368
		equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
		extract: ! ""
		natoms: 29
		init_energy: 85.4248638845977
		init_stress: ! \|2-
		1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01
		init_forces: ! \|2
		21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
		22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
		23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
		19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
		18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
		20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
		28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
		1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
		2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
		3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
		4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01
		5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
		6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
		7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
		8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
		9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
		10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01
		11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00
		12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00
		13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
		14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01
		3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
		6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
		7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
		15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01
		8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
		9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
		16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00
		17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00
		5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
		13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
		2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
		1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
		27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
		29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
		18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
		19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
		20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
		21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
		22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
		23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
		24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00
		25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01
		26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01
		27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
		28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
		29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
		run_energy: 69.5038576349246
		run_stress: ! \|2-
		1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00
		run_forces: ! \|2
		21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
		22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
		23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
		19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
		18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
		20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
		28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
		1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
		2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
		3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
		4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
		5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
		6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
		7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
		8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
		9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
		10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01
		11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00
		12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00
		13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
		14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01
		3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
		6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
		7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
		15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01
		8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
		9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
		16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00
		17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00
		5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
		13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
		2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
		1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
		27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
		29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
		18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
		19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
		20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
		21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
		22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
		23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
		24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00
		25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01
		26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00
		27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
		28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
		29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
		...

unittest/force-styles/tests/angle-class2.yaml

+39 −39

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Sat May 30 17:49:19 202
		lammps_version: 30 Jun 2020
		date_generated: Sun Jul 12 19:14:28 202
		epsilon: 2.5e-13
		prerequisites: ! \|
		atom full
		@@ -21,73 +21,73 @@ angle_coeff: ! \|
		1 ba 20.0 0.0 1.5 1.5
		3 ba 10.0 10.0 1.5 1.5
		4 ba 0.0 20.0 1.5 1.5
		equilibrium: 4 1.92161 1.93732 2.0944 1.89368
		equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
		extract: ! ""
		natoms: 29
		init_energy: 45.6315872862689
		init_stress: ! \|2-
		1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00
		init_forces: ! \|2
		21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
		22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
		23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
		19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
		18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
		20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
		28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
		1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
		2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
		3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
		4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01
		5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
		6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
		7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
		8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
		9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
		10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01
		11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
		12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00
		13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
		14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00
		3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
		6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
		7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
		15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01
		8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
		9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
		16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00
		17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01
		5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
		13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
		2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
		1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
		27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
		29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
		18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
		19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
		20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
		21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
		22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
		23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
		24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00
		25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01
		26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00
		27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
		28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
		29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
		run_energy: 34.7710094271953
		run_stress: ! \|2-
		8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
		run_forces: ! \|2
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		22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01
		23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00
		19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00
		18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00
		20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
		28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
		1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01
		2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01
		3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01
		4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01
		5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
		6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
		7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00
		8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01
		9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00
		10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01
		11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00
		12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00
		13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01
		14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00
		3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01
		6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
		7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00
		15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00
		8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01
		9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00
		16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00
		17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01
		5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
		13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01
		2 -2.2530141117266576e+00 -1.6730807513104189e+01 -1.3830069636798278e+01
		1 3.7927137109518426e+01 1.1345776743648571e+01 -1.1972422647418604e+01
		27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01
		29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
		18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00
		19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00
		20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
		21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00
		22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01
		23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00
		24 2.1047126806247407e-01 -1.2182537484601070e+00 6.3301123686955307e-01
		25 3.4461103224844192e-01 8.3416580594917367e-01 -4.7213084508628128e-02
		26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01
		27 -4.0872631365042086e-02 3.4985032854784381e-01 -1.0933719967980113e-01
		28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
		29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
		...

unittest/force-styles/tests/angle-cosine.yaml

+39 −39

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Sat May 30 18:19:48 202
		lammps_version: 30 Jun 2020
		date_generated: Sun Jul 12 19:14:28 202
		epsilon: 2.5e-13
		prerequisites: ! \|
		atom full
		@@ -14,73 +14,73 @@ angle_coeff: ! \|
		2 45.0
		3 50.0
		4 100.0
		equilibrium: 4 3.14159 3.14159 3.14159 3.14159
		equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
		extract: ! ""
		natoms: 29
		init_energy: 1347.86708569396
		init_stress: ! \|2-
		9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01
		init_forces: ! \|2
		21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02
		22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01
		23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01
		19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01
		18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02
		20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01
		28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
		1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02
		2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01
		3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02
		4 2.5166671369903625e+01 -4.5970998375775764e+01 -5.3633248412059402e+01
		5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01
		6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01
		7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01
		8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01
		9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00
		10 8.2178670645325909e+01 1.9072621288721873e+01 -7.6886951157917920e+01
		11 -1.0020929763545112e+01 -1.2115943894218738e+01 9.8497104655113894e+00
		12 6.6979049033461408e+01 7.7595116070318483e+01 -1.0318874543141305e+02
		13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01
		14 -3.3161888127081639e+01 -3.0793274797589731e+01 1.0371201040858267e+01
		3 -7.0317530176515874e+01 1.1358851821355583e+02 1.4765007579400029e+02
		6 -2.3583441276284013e+01 -3.0679575868354412e+01 -1.5829320359296236e+01
		7 -3.4828997953033323e+00 3.4483131678337138e+00 -8.2728759751699243e-01
		15 -2.3047356416576058e+01 -1.6057132299108321e+01 4.3375031751393450e+01
		8 -7.8045139065732556e+00 -1.3403262952966973e+01 3.2209909577834594e+01
		9 -5.6241875271350636e+00 1.4340730083501185e-01 1.2360001680339678e+00
		16 -9.7194155564077178e+01 7.6707004469384032e+01 2.2612058731131981e+01
		17 4.2122303186390909e+01 -5.7366684020008712e+01 3.0956048929719021e+01
		5 2.9290495956862234e+01 -6.0312939360290926e+01 -1.2415311119598025e+01
		13 -1.3645701827178776e+01 -3.6259517307595836e+01 3.7147437745981776e+01
		2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01
		1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02
		27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
		29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
		18 2.6035526304046712e+00 2.7207045164302354e+01 -1.1041499405154799e+02
		19 -3.1878597250416249e+01 -3.9714261316849502e+01 4.7286024938054524e+01
		20 2.9275044620011577e+01 1.2507216152547148e+01 6.3128969113493469e+01
		21 2.8150140959977318e+01 3.5239325249680071e+01 -1.0531393415595454e+02
		22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01
		23 2.1977082053445212e+01 -1.0626112992066599e+00 6.8083994614222973e+01
		24 -2.4740144070016164e+01 9.6166406106383718e+01 -5.7253789510605237e+01
		25 -1.9845138778255858e+01 -6.6488726235552832e+01 1.0873821120110181e+01
		26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01
		27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
		28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
		29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
		run_energy: 1244.44896829426
		run_stress: ! \|2-
		7.4057360277435123e+01 -3.8153851541957792e+01 -3.5903508735477303e+01 1.8861542221783722e+02 1.1365123094061245e+02 4.5042317928787789e+01
		run_forces: ! \|2
		21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02
		22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
		23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01
		19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01
		18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02
		20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01
		28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00
		1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02
		2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01
		3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02
		4 2.2801309262832241e+01 -3.3808192611166085e+01 -3.4426038400436340e+01
		5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01
		6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01
		7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01
		8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01
		9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00
		10 7.0855889837651603e+01 1.3914454520313420e+01 -6.8649756458502495e+01
		11 -6.6251217006404328e+00 -1.0347936786198247e+01 8.6106170239832309e+00
		12 4.3689890692177016e+01 5.2862453136287321e+01 -7.3061355546777207e+01
		13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01
		14 -2.0286133917273787e+01 -2.2246959447705486e+01 8.4897844734619774e+00
		3 -4.9358598590135983e+01 8.7357911188901411e+01 1.1815063455841008e+02
		6 -2.1232712811654800e+01 -2.9663128182233024e+01 -1.1376964804336971e+01
		7 -4.1498538426341085e+00 3.2515740219648457e+00 -8.3236439878832336e-01
		15 -1.3775932261186291e+01 -1.4001847470995166e+01 2.8511113742212046e+01
		8 -3.7098598501705879e+00 -1.0707670694548424e+01 2.7700184054685629e+01
		9 -6.3662264579740047e+00 -5.8853748767646152e-01 1.5854728391634012e+00
		16 -9.2929554847321441e+01 8.0121150626237551e+01 2.0816143303199841e+01
		17 4.1344510114969339e+01 -5.8623955074779587e+01 2.8038463507312553e+01
		5 2.2901749282882996e+01 -4.4340179357063121e+01 -1.4034252770383354e+01
		13 -1.1000058138069159e+01 -2.3218918724450297e+01 2.4543715090723467e+01
		2 2.9329284252306067e+00 5.9136887674803816e+01 5.9578880658069693e+01
		1 2.4907774801316801e+01 -4.9097105331692447e+01 -1.2364427687199722e+02
		27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01
		29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01
		18 3.5067522996202953e+00 2.7473790903689110e+01 -1.0786704322724714e+02
		19 -2.5932029699667350e+01 -3.4796220764598054e+01 4.8447905016712532e+01
		20 2.2425277400047054e+01 7.3224298609089438e+00 5.9419138210534612e+01
		21 2.8907713907963231e+01 3.3285055664535903e+01 -1.0618104878004326e+02
		22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
		23 1.5034887947263126e+01 -3.3894880200613144e+00 6.5606142593460334e+01
		24 -2.5318186450837381e+01 9.7042233743697111e+01 -5.7098900235942409e+01
		25 -1.3448719084456691e+01 -6.3904644057436585e+01 1.3824604979730214e+01
		26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01
		27 -1.4527530941806340e+01 1.0822309703158444e+02 -3.4610780561171154e+01
		28 -2.2021162614136024e+01 -6.3104302716506822e+01 3.1892598613773089e+00
		29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01
		...

unittest/force-styles/tests/angle-cosine_delta.yaml

+39 −39

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unittest/force-styles/tests/angle-cosine_periodic.yaml

+39 −39

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